diff options
Diffstat (limited to 'cv/data/csv/LOAEL_topological.csv')
| -rw-r--r-- | cv/data/csv/LOAEL_topological.csv | 880 |
1 files changed, 440 insertions, 440 deletions
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv index 74e43c0..e3ad93d 100644 --- a/cv/data/csv/LOAEL_topological.csv +++ b/cv/data/csv/LOAEL_topological.csv @@ -1,440 +1,440 @@ -SMILES,Kier2,Zagreb,SP-7,khs.dS,khs.ssCH2,Kier3,MDEN-33,khs.ssssPb,khs.sOH,topoShape,khs.ssBH,khs.sssB,khs.ddssS,khs.tsC,khs.dsCH,khs.ddsN,khs.sssdAs,VCH-3,MDEC-33,khs.dSe,MDEO-11,khs.ddC,MDEC-34,khs.dsssP,MDEO-12,khs.ssSnH2,VP-0,VCH-4,khs.ssssBe,fragC,VCH-5,khs.dssS,VCH-6,VC-3,VP-1,khs.ssNH,khs.ssssSi,SCH-3,VCH-7,khs.ssPbH2,ECCEN,VC-4,C3SP2,MDEN-11,VP-2,SCH-4,VC-5,ATSm1,C3SP3,MDEN-12,VP-3,khs.aaaC,khs.sSnH3,SCH-5,ATSp1,VC-6,ATSm2,MDEN-13,VP-4,WPATH,khs.sssAs,C4SP3,ATSm3,khs.aaSe,VP-5,SCH-6,khs.ddssSe,khs.sssN,ATSm4,MDEC-11,VP-6,C2SP1,khs.tCH,ATSp2,ATSm5,khs.dCH2,MDEC-12,VP-7,C2SP2,khs.ssssSn,SCH-7,ATSp3,VAdjMat,khs.sssP,MDEC-13,C2SP3,ATSp4,khs.ssSiH2,khs.tN,khs.sSH,MDEC-14,ATSp5,PetitjeanNumber,khs.sNH2,khs.sAsH2,khs.sssSnH,MDEC-44,MDEO-22,khs.ssssB,khs.dssSe,khs.ssssC,khs.sNH3,WPOL,khs.sCH3,khs.sSiH3,khs.dNH,khs.ssAsH,khs.sPH2,TopoPSA,khs.aasC,MDEN-22,khs.sPbH3,khs.sssPbH,MDEN-23,khs.sBr,khs.sssNH,C1SP1,khs.sssSiH,khs.dsN,geomShape,MDEC-22,C1SP2,khs.dssC,MDEC-23,khs.ssGeH2,khs.sssssP,C1SP3,ATSc1,khs.aaN,khs.aaNH,MDEC-24,khs.ssSe,ATSc2,khs.aaO,SP-0,khs.sssGeH,ATSc3,khs.ssBe,SC-3,khs.sssCH,khs.ssssN,SP-1,SPC-4,khs.sCl,ATSc4,VPC-4,SC-4,SP-2,SPC-5,khs.ssO,khs.sssssAs,khs.sF,VPC-5,SC-5,SP-3,khs.dO,SPC-6,ATSc5,khs.sGeH3,khs.aaS,VPC-6,SC-6,SP-4,khs.aaCH,khs.aasN,khs.sLi,khs.ssssGe,khs.ssPH,khs.ssNH2,SP-5,khs.sI,khs.sSeH,khs.ssS,Kier1,SP-6 -InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,6.01171875,108.0,2.07287216186523,0.0,5.0,3.12244892120361,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.18224716186523,0.0,0.0,0.0,2.0,0.0,0.0,0.0,13.9321451187134,0.0,0.0,1064.06994628906,0.114827267825603,0.0,0.250441700220108,1.4749641418457,8.18894577026367,2.0,0.0,0.0,0.297251284122467,0.0,301.0,0.0510310381650925,1.0,0.0,7.31041860580444,0.0,0.124996617436409,80.5380325317383,1.0,0.0,4.8261604309082,0.0,0.0,0.246399641036987,1671.08520507812,0.0147313913330436,33.411247253418,0.0,4.03802442550659,753.0,0.0,0.0,53.8253860473633,0.0,2.58812427520752,0.403259873390198,0.0,1.0,54.1557273864746,0.0,1.76239788532257,0.0,0.0,1986.61828613281,63.4700775146484,0.0,0.0,0.948762476444244,5.0,0.0,0.511249542236328,2874.470703125,5.32192802429199,0.0,0.0,2.0,2678.61987304688,0.0,0.0,0.0,0.0,2609.24438476562,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,1.0,0.0,0.0,0.0,0.0,0.802934885025024,7.63563060760498,0.0,0.0,10.8951015472412,0.0,0.0,2.0,0.422011852264404,0.0,0.0,3.74674820899963,0.0,-0.204527392983437,0.0,14.1649255752563,0.0,-0.0625816434621811,0.0,1.74481725692749,1.0,0.0,9.58895397186279,3.48787593841553,2.0,0.0842152461409569,2.23521614074707,0.102062076330185,9.06695079803467,6.45834922790527,1.0,0.0,0.0,3.84781551361084,0.260110020637512,7.27803897857666,0.0,8.3285026550293,-0.0374845713376999,0.0,0.0,4.60160636901855,0.0416666679084301,6.47003507614136,3.0,0.0,0.0,0.0,0.0,0.0,4.40848445892334,0.0,0.0,0.0,14.9173555374146,3.26565074920654 -InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,4.67999982833862,70.0,1.04034233093262,0.0,8.0,2.75,0.142857149243355,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.5512809753418,0.0,0.0,1187.02001953125,0.0,0.0,0.111803397536278,0.697213590145111,5.82355165481567,0.0,0.0,0.0,0.167705103754997,0.0,200.0,0.0,2.0,0.0,4.81365871429443,0.0,0.0625,14.7199764251709,0.0,0.0,3.68120312690735,0.0,0.0,0.0,944.191284179688,0.0,15.9971113204956,0.0,2.48398947715759,315.0,0.0,0.0,20.6647415161133,0.0,1.93499660491943,0.16666667163372,0.0,2.0,18.3323707580566,0.111111111938953,1.09885156154633,0.0,0.0,1063.29992675781,12.3323707580566,0.0,4.01577949523926,0.589834570884705,0.0,0.0,0.262891709804535,1397.30212402344,4.80735492706299,0.0,0.894427180290222,4.0,1250.13012695312,0.0,0.0,0.0,0.0,823.581909179688,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.74873548746109,9.90748405456543,0.0,2.0,8.59655952453613,0.0,0.0,4.0,0.197275653481483,0.0,0.0,0.0,0.0,-0.125174596905708,0.0,9.96625518798828,0.0,-0.022059790790081,0.0,0.910683631896973,0.0,0.0,6.75402021408081,1.75930559635162,0.0,0.0430801846086979,1.33956229686737,0.0,6.03990364074707,2.1989119052887,0.0,0.0,0.0,1.57294845581055,0.0833333358168602,4.7876935005188,0.0,2.88035488128662,0.0414571054279804,0.0,0.0,1.85278844833374,0.0,3.51453518867493,0.0,0.0,0.0,0.0,0.0,0.0,3.00613451004028,0.0,0.0,0.0,10.5155553817749,1.83991479873657 -InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,6.01171875,106.0,1.85684418678284,,0.0,3.27662110328674,0.0,,,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,1.53261888027191,,0.0,0.0,3.18108296394348,,0.0,,13.7354831695557,0.0,0.0,520.059997558594,0.0,,0.0555555559694767,2.46805334091187,7.45107460021973,0.0,,0.0,0.0907718539237976,,301.0,0.392416596412659,2.0,0.0,7.37605953216553,0.0,0.788515388965607,59.3382377624512,1.0,0.0,4.25868463516235,0.0,,0.0,1788.92126464844,0.380554795265198,31.0907783508301,0.0,2.78280520439148,744.0,,0.0,69.7966995239258,,1.83735752105713,0.16666667163372,,0.0,64.6417007446289,0.0,1.0295535326004,0.0,0.0,2118.89111328125,60.6526908874512,0.0,0.0,0.785712778568268,10.0,,0.25,3077.27563476562,5.32192802429199,,0.0,0.0,3252.53540039062,,0.0,,0.0,2800.99780273438,0.5,0.0,,,1.0,0.0,0.0,,2.0,0.0,35.0,0.0,,0.0,,,20.2299995422363,4.0,0.0,,,0.0,,0.0,0.0,,0.0,0.726434886455536,8.69190216064453,0.0,0.0,12.3619976043701,,,1.0,0.276212781667709,0.0,0.0,5.49271249771118,,-0.0928479954600334,,14.9662551879883,,-0.105688974261284,0.0,2.65470051765442,0.0,0.0,9.24803733825684,5.67183017730713,,0.0800458118319511,3.2610764503479,0.333333343267441,9.4462833404541,8.12655830383301,,,,4.27517080307007,1.51036298274994,7.34388542175293,,11.0436019897461,0.043412908911705,,,5.03488159179688,0.705341815948486,5.27759647369385,8.0,0.0,0.0,,,0.0,4.07032012939453,,,,16.3718814849854,2.62091851234436 -InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,15.0089235305786,146.0,3.04761838912964,0.0,1.0,10.2083330154419,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.11775493621826,0.0,0.381571412086487,0.0,0.0,0.0,1.68707680702209,0.0,17.9058933258057,0.0,0.0,1986.10998535156,0.0,0.0,0.0561312772333622,0.73442941904068,9.60835838317871,0.0,0.0,0.0,0.0902630686759949,0.0,676.0,0.0,0.0,0.0,6.78241920471191,0.0,0.0166666675359011,43.2145195007324,0.0,0.0,4.42312240600586,0.0,0.0,0.0,1969.78576660156,0.0,39.6578788757324,0.0,2.99299693107605,2872.0,0.0,0.0,54.570484161377,0.0,2.0487334728241,0.170103460550308,0.0,0.0,54.6859321594238,0.286178559064865,1.23961889743805,0.0,0.0,2231.376953125,55.7047996520996,0.0,2.85227680206299,0.775148987770081,12.0,0.0,0.216506347060204,2920.15380859375,5.95419645309448,0.0,3.81638789176941,0.0,3026.7626953125,0.0,0.0,0.0,0.0,2989.29223632812,0.5,0.0,0.0,0.0,0.0,0.355689316987991,0.0,0.0,0.0,0.0,42.0,3.0,0.0,0.0,0.0,0.0,163.119995117188,4.0,2.06597971916199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.941666305065155,9.83304405212402,1.0,4.0,15.6165952682495,0.0,0.0,1.0,0.998324871063232,0.0,0.0,0.0,0.0,-0.830695509910583,0.0,22.6396179199219,0.0,0.51707923412323,0.0,1.81173121929169,0.0,0.0,14.9434223175049,3.29952478408813,0.0,-0.346795171499252,1.17988204956055,0.0,12.6684970855713,4.86470222473145,3.0,0.0,0.0,1.52087438106537,0.0833333358168602,9.62779331207275,0.0,6.43344736099243,0.371152877807617,0.0,0.0,1.69609034061432,0.0,7.44694137573242,8.0,0.0,0.0,0.0,0.0,0.0,5.76913738250732,0.0,0.0,1.0,27.24609375,4.00751352310181 -InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,5.17479181289673,96.0,1.55934536457062,0.0,2.0,2.65927982330322,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.4615421295166,0.0,0.25,0.0,1.85053586959839,0.0,0.0,0.0,12.8249940872192,0.0,0.0,478.079986572266,0.0372678004205227,0.0,0.184332758188248,2.80946946144104,7.62444305419922,0.0,0.0,0.0,0.278502225875854,0.0,235.0,0.454568654298782,0.0,0.0,8.20241355895996,0.0,1.65731203556061,56.8876953125,2.0,0.0,6.16645097732544,0.0,0.0,0.0641500279307365,1708.55078125,0.584445416927338,31.5867538452148,0.0,3.44831490516663,567.0,0.0,0.0,73.2724914550781,0.0,2.69017839431763,0.347716152667999,0.0,1.0,90.4400482177734,0.0,1.70590054988861,0.0,0.0,2025.01196289062,42.1304550170898,0.0,0.0,1.16393792629242,2.0,0.0,0.615596115589142,2885.89379882812,5.16992521286011,0.0,0.0,2.0,2677.8310546875,0.0,0.0,0.0,0.0,2071.3046875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,62.6800003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.933929324150085,3.96540641784668,2.0,2.0,6.99928522109985,0.0,0.0,2.0,0.508817732334137,0.0,0.0,0.730296730995178,0.0,-0.194331899285316,0.0,13.4996356964111,0.0,-0.0395347066223621,0.0,2.13230037689209,3.0,0.0,8.34304141998291,5.07260036468506,4.0,-0.0138863427564502,5.94472932815552,0.20412415266037,8.34166049957275,5.97718906402588,0.0,0.0,0.0,5.07513189315796,1.06674861907959,6.90099382400513,2.0,8.53145694732666,0.00565024605020881,0.0,0.0,5.51774215698242,0.20412415266037,4.82265472412109,0.0,0.0,0.0,0.0,0.0,0.0,4.03859043121338,0.0,0.0,1.0,14.4099721908569,2.42504143714905 -InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,5.671875,58.0,0.610650420188904,0.0,2.0,3.70370364189148,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.51988410949707,0.0,0.0,573.059997558594,0.0,0.0,0.0180421955883503,0.275466829538345,4.72588682174683,3.0,0.0,0.0,0.0365953594446182,0.0,151.0,0.0,0.0,0.0,2.85856318473816,0.0,0.0,22.5126934051514,0.0,0.0,1.61436033248901,0.0,0.0,0.0,735.499816894531,0.0,16.6135902404785,0.0,1.15374362468719,260.0,0.0,0.0,23.7368316650391,0.0,0.649015843868256,0.0680413842201233,0.0,0.0,20.7315120697021,0.125,0.399184584617615,0.0,0.0,799.251586914062,23.0715236663818,0.0,1.51185786724091,0.129548981785774,0.0,0.0,0.164266422390938,988.957946777344,4.70043992996216,0.0,1.42275726795197,0.0,910.088134765625,0.0,0.0,0.0,0.0,729.260864257812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,2.0,0.0,0.0,0.0,0.0,,0.0,4.0612621307373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.867762565612793,0.16666667163372,0.0,2.0,1.88988161087036,0.0,0.0,4.0,0.364419013261795,0.0,0.0,0.0,0.0,-0.3445865213871,0.0,9.68179798126221,0.0,0.368721663951874,0.0,0.696923434734344,1.0,0.0,6.25755023956299,1.09341299533844,1.0,-0.405190736055374,0.36317178606987,0.0,5.12167978286743,2.0614230632782,0.0,0.0,0.0,0.55086213350296,0.0,3.53191804885864,0.0,2.38911962509155,0.302039384841919,0.0,0.0,0.543477118015289,0.0,3.18605184555054,0.0,0.0,0.0,0.0,0.0,0.0,2.07997059822083,0.0,0.0,0.0,11.0769233703613,1.4998060464859 -InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,5.02422142028809,60.0,0.440141081809998,0.0,1.0,3.70370364189148,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.18224716186523,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,7.97065448760986,0.0,0.0,205.050003051758,0.0,0.0,0.0240562614053488,0.476120948791504,4.1460108757019,0.0,0.0,0.0,0.0643754005432129,0.0,155.0,0.0,0.0,0.0,3.10079336166382,0.0,0.0385758392512798,30.7489147186279,0.0,0.0,1.77554035186768,0.0,0.0,0.0,686.090454101562,0.0,18.2318420410156,0.0,1.1948025226593,266.0,0.0,0.0,27.2418785095215,0.0,0.64647251367569,0.0680413842201233,0.0,0.0,27.9520568847656,0.0,0.354987353086472,0.0,0.0,755.617309570312,25.5642414093018,0.0,0.0,0.0826339572668076,6.0,0.0,0.184195280075073,954.267883300781,4.70043992996216,0.0,0.0,0.0,828.989013671875,0.0,0.0,0.0,0.0,529.8056640625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,46.5299987792969,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.803885221481323,2.33481526374817,1.0,1.0,7.61591911315918,0.0,0.0,1.0,0.430065751075745,0.0,0.0,0.0,0.0,-0.167006641626358,0.0,9.84493541717529,0.0,-0.18852624297142,0.0,1.09929239749908,0.0,0.0,6.09222412109375,1.64910209178925,2.0,0.202839002013206,0.649613857269287,0.0,5.62678480148315,2.01554727554321,1.0,0.0,0.0,0.807590544223785,0.117851130664349,3.72395634651184,1.0,2.54828882217407,-0.0449024625122547,0.0,0.0,0.802930772304535,0.0,2.70435452461243,3.0,0.0,0.0,0.0,0.0,0.0,2.00735235214233,0.0,0.0,0.0,11.0769233703613,1.305624127388 -InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,6.62224864959717,134.0,2.29185461997986,0.0,2.0,4.06559991836548,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.288675129413605,8.50727558135986,0.0,0.814325273036957,0.0,1.69891178607941,0.0,0.516459047794342,0.0,13.2194185256958,0.16666667163372,0.0,1212.08996582031,0.0481125228106976,0.0,0.226064890623093,1.40758347511292,8.4912281036377,1.0,0.0,0.288675129413605,0.322794586420059,0.0,404.0,0.0857578963041306,2.0,0.0,7.33503913879395,0.16666667163372,0.303021281957626,38.0917510986328,2.0,0.0,4.6666431427002,0.0,0.0,0.117851130664349,1635.85473632812,0.0253590010106564,37.5815582275391,0.0,3.34725308418274,1255.0,0.0,0.0,51.6867256164551,0.0,2.25339484214783,0.411054402589798,0.0,0.0,51.4854469299316,0.0,1.35009622573853,0.0,0.0,1972.45239257812,57.2038764953613,0.0,1.12478840351105,0.71968138217926,5.0,0.0,0.719620048999786,2799.35864257812,5.58496236801147,0.0,1.69891178607941,3.0,2849.39086914062,0.0,0.0,0.0,0.200000002980232,2770.7919921875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,39.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666986346244812,3.81499123573303,0.0,1.0,14.5546579360962,0.0,0.0,2.0,0.678459644317627,0.0,0.0,1.378342628479,0.0,-0.226721212267876,0.0,17.6983070373535,0.0,-0.0147260650992393,0.0,3.76160454750061,3.0,0.0,11.0873537063599,5.66123580932617,0.0,-0.0769924074411392,2.23980665206909,0.577350258827209,11.9675340652466,8.05831909179688,1.0,0.0,3.0,2.90940475463867,1.11541044712067,8.15523910522461,3.0,11.2497844696045,0.0597031563520432,0.0,0.0,3.58173418045044,0.262188702821732,6.60681915283203,3.0,0.0,0.0,0.0,0.0,0.0,5.03832149505615,0.0,0.0,0.0,18.7810649871826,3.714524269104 -InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,9.87128162384033,144.0,2.59478664398193,0.0,2.0,5.79561042785645,0.908560276031494,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,7.14635419845581,0.0,1.44224953651428,0.0,1.75394153594971,0.0,0.0,0.0,14.921350479126,0.0,0.0,925.119995117188,0.0,0.0,0.0448895953595638,0.895420014858246,8.06582641601562,0.0,0.0,0.0,0.0917475074529648,0.0,490.0,0.0134987309575081,2.0,0.0,5.99667167663574,0.0,0.191200897097588,45.8987693786621,0.0,0.0,4.25312232971191,0.0,0.0,0.0,1592.0673828125,0.00449957698583603,36.3236694335938,0.0,2.81618618965149,1865.0,0.0,0.0,58.5253219604492,0.0,1.95818734169006,0.12359693646431,0.0,1.0,63.7974739074707,0.0,1.12224113941193,0.0,0.0,1893.42724609375,70.0388031005859,0.0,1.71464776992798,0.560302436351776,10.0,0.0,0.308198094367981,2698.53637695312,5.80735492706299,0.0,1.61451458930969,0.0,3003.16674804688,0.0,0.0,0.0,0.142857149243355,2861.79443359375,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,48.0,1.0,0.0,0.0,0.0,0.0,71.5199966430664,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.657755076885223,5.49318552017212,0.0,0.0,15.3983068466187,0.0,0.0,4.0,0.557290196418762,0.0,0.0,1.32209503650665,0.0,-0.233581453561783,0.0,21.2232494354248,0.0,0.0411930680274963,0.0,3.33446025848389,0.0,0.0,12.9674510955811,6.07639122009277,1.0,-0.0091674504801631,1.81182384490967,0.288675129413605,12.8808031082153,8.34957599639893,0.0,0.0,4.0,2.28189277648926,1.04390573501587,9.4638557434082,4.0,12.7470693588257,0.101698078215122,0.0,0.0,2.79999351501465,0.144337564706802,7.38552904129028,5.0,0.0,0.0,0.0,0.0,0.0,6.35984659194946,0.0,0.0,0.0,24.2711067199707,4.84142160415649 -InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,4.79289960861206,48.0,0.554737865924835,0.0,0.0,2.84444451332092,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.87234973907471,0.0,0.0,419.010009765625,0.0,0.0,0.0277777779847383,0.164266422390938,3.63309836387634,0.0,0.0,0.0,0.027377737686038,0.0,125.0,0.0,1.0,0.0,2.27315974235535,0.0,0.0,11.7744693756104,0.0,0.0,1.47491872310638,0.0,0.0,0.0,557.022033691406,0.0,11.6641836166382,0.0,0.907471597194672,170.0,0.0,0.0,13.6641836166382,0.0,0.535497665405273,0.0833333358168602,0.0,0.0,12.6641836166382,0.125,0.243633925914764,0.0,0.0,593.067016601562,8.33209228515625,0.0,3.32753610610962,0.118634916841984,7.0,0.0,0.117851130664349,706.748291015625,4.45943164825439,0.0,1.09204828739166,0.0,609.726684570312,0.0,0.0,0.0,0.0,369.006317138672,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,2.0,0.0,0.0,0.0,0.0,9.22999954223633,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.852358758449554,6.67872285842896,0.0,0.0,7.00378656387329,0.0,0.0,1.0,0.151841133832932,0.0,0.0,0.0,0.0,-0.0862094461917877,0.0,8.10444831848145,0.0,0.00200196006335318,0.0,0.40824830532074,0.0,0.0,5.36370325088501,0.925812005996704,0.0,0.0071904007345438,0.313275456428528,0.0,4.08367490768433,1.17459428310394,1.0,0.0,0.0,0.347867757081985,0.0,3.24060010910034,0.0,1.19574868679047,-0.000763180374633521,0.0,0.0,0.290380626916885,0.0,2.33665585517883,4.0,0.0,0.0,0.0,0.0,0.0,1.69104409217834,0.0,0.0,0.0,9.09090900421143,0.971404492855072 -InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,15.7889270782471,124.0,1.70861983299255,0.0,10.0,10.053539276123,0.0,0.0,0.0,0.888888895511627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.00828838348389,0.0,0.200000002980232,0.0,0.0,0.0,1.26491105556488,0.0,18.1681632995605,0.0,0.0,3600.0400390625,0.0,0.0,0.0277777779847383,0.635919213294983,10.9991140365601,0.0,0.0,0.0,0.0277777779847383,0.0,690.0,0.0,2.0,0.0,7.57551145553589,0.0,0.0448895953595638,31.0978755950928,2.0,0.0,5.35370397567749,0.0,0.0,0.0,1593.48608398438,0.0,29.9925518035889,0.0,3.17791032791138,2388.0,0.0,0.0,37.5414886474609,0.0,2.07339024543762,0.0833333358168602,0.0,0.0,42.6492881774902,0.544508993625641,1.06930863857269,0.0,0.0,1729.32397460938,43.9776573181152,0.0,8.30852031707764,0.457961708307266,4.0,0.0,0.0962250456213951,2116.28857421875,5.80735492706299,0.0,3.53208184242249,8.0,2239.41625976562,0.0,0.0,0.0,0.0,2128.32373046875,0.470588237047195,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,38.0,4.0,0.0,0.0,0.0,0.0,52.5999984741211,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.946303427219391,16.3074645996094,2.0,2.0,19.6782150268555,0.0,0.0,6.0,0.544975399971008,0.0,0.0,0.0,0.0,-0.3643958568573,0.0,20.777811050415,0.0,0.196051120758057,0.0,1.15181839466095,2.0,0.0,13.5656108856201,2.93108129501343,0.0,-0.035453774034977,1.36898148059845,0.0,10.5544385910034,4.20715475082397,2.0,0.0,0.0,1.51242673397064,0.248005643486977,8.48372745513916,2.0,5.50676584243774,-0.322182655334473,0.0,0.0,1.42923772335052,0.0,6.11735105514526,4.0,0.0,0.0,0.0,0.0,0.0,4.73459577560425,0.0,0.0,0.0,26.0357151031494,2.94688487052917 -InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,7.92000007629395,118.0,2.57373046875,0.0,2.0,4.15879011154175,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.45510816574097,0.0,0.0,0.0,2.12689542770386,0.0,0.0,0.0,14.5674390792847,0.0,0.0,1015.08001708984,0.0496903993189335,0.0,0.235039800405502,1.16459262371063,8.29586887359619,0.0,0.0,0.0,0.4352146089077,0.0,355.0,0.0155869917944074,1.0,0.0,6.71203279495239,0.0,0.332788020372391,79.9714202880859,1.0,0.0,5.16219615936279,0.0,0.0,0.0641500279307365,1613.55224609375,0.00402454426512122,34.6786918640137,0.25,3.99592351913452,1087.0,0.0,0.0,58.1767959594727,0.0,2.63785648345947,0.30731725692749,0.0,1.0,71.5603637695312,0.0,1.59174394607544,0.0,0.0,1932.22741699219,98.3399963378906,0.0,1.43458831310272,0.961963832378387,5.0,0.0,0.665651738643646,2821.77661132812,5.52356195449829,0.0,0.993219435214996,3.0,2941.099609375,0.0,1.0,0.0,0.16666667163372,2770.91625976562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,38.0,1.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.734151124954224,5.82961845397949,0.0,0.0,14.4412622451782,0.0,0.0,3.0,0.698850095272064,0.0,0.0,1.47584855556488,0.0,-0.356642156839371,0.0,17.1983070373535,0.0,0.0519969090819359,0.0,2.49331903457642,4.0,0.0,10.8070793151855,4.20538949966431,1.0,0.0612847097218037,2.60053944587708,0.288675129413605,10.2264137268066,7.96086883544922,1.0,0.0,3.0,4.22801399230957,0.608359217643738,7.65910482406616,0.0,11.6233434677124,-0.257325053215027,0.0,0.0,5.40672016143799,0.0962250456213951,6.82029151916504,4.0,0.0,0.0,0.0,0.0,0.0,5.29377841949463,0.0,0.0,0.0,19.3263893127441,3.83800935745239 -InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,1.85185182094574,30.0,0.0,0.0,0.0,2.66666674613953,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,0.0,5.37345790863037,0.0,0.0,39.0499992370605,0.0,0.0,0.0,1.90012776851654,2.5059130191803,0.0,0.0,0.0,0.0,0.0,29.0,0.420848786830902,0.0,0.0,3.28422093391418,0.0,0.222692251205444,31.687198638916,0.0,0.0,0.878310084342957,0.0,0.0,0.0,353.738128662109,0.0841697603464127,12.5193958282471,0.0,0.0,42.0,0.0,0.0,39.4321250915527,0.0,0.0,0.0,0.0,0.0,23.5919132232666,0.0,0.0,0.0,0.0,365.384185791016,0.0,0.0,0.0,0.0,0.0,0.0,0.0,425.074951171875,3.80735492706299,0.0,0.0,0.0,205.307388305664,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.691291034221649,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.341715097427368,0.0,0.0,0.0,0.0,-0.120417557656765,0.0,6.07735013961792,0.0,-0.170003339648247,0.0,1.65470051765442,1.0,0.0,2.94337558746338,2.5980761051178,3.0,0.119563356041908,1.19230616092682,0.288675129413605,3.52072596549988,0.577350258827209,0.0,0.0,0.0,0.376418590545654,0.866025388240814,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0 -InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,10.518627166748,128.0,2.00412178039551,0.0,2.0,6.84297513961792,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.09288930892944,0.0,0.944940805435181,0.0,0.0,0.0,1.04004192352295,0.0,15.3539524078369,0.0,0.0,1559.11999511719,0.0,0.0,0.0486111119389534,0.78316992521286,8.92169284820557,3.0,0.0,0.0,0.07408207654953,0.0,571.0,0.0323152802884579,0.0,0.0,6.36542463302612,0.0,0.0960598140954971,45.5127906799316,0.0,0.0,4.01658630371094,0.0,0.0,0.0,1770.25183105469,0.00932861771434546,41.0039138793945,0.0,2.71217250823975,1797.0,0.0,0.0,52.375301361084,0.0,1.7058641910553,0.151374712586403,0.0,0.0,57.1450538635254,0.200000002980232,0.910924196243286,0.0,0.0,2013.91296386719,58.1687660217285,0.0,1.09624147415161,0.483398526906967,6.0,0.0,0.264858663082123,2744.28588867188,5.70043992996216,0.0,2.71335864067078,0.0,2763.7626953125,0.0,0.0,0.0,0.0,2654.77221679688,0.5,0.0,0.0,0.0,0.0,0.100000001490116,0.0,0.0,0.0,0.0,38.0,2.0,0.0,0.0,0.0,0.0,,2.0,3.63872194290161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.901038706302643,5.75777912139893,0.0,2.0,7.11354064941406,0.0,0.0,4.0,0.883558392524719,0.0,0.0,0.0,0.0,-0.67130446434021,0.0,19.1564903259277,0.0,0.523445844650269,0.0,2.3205931186676,2.0,0.0,12.3517036437988,3.77863430976868,1.0,-0.682976067066193,1.30600559711456,0.20412415266037,11.2794151306152,6.91750574111938,2.0,0.0,0.0,1.75068759918213,0.343443363904953,8.16700267791748,2.0,8.64907073974609,0.774102389812469,0.0,0.0,1.84213149547577,0.0833333358168602,7.1740927696228,4.0,0.0,0.0,0.0,0.0,0.0,5.00403213500977,0.0,0.0,0.0,22.2908096313477,3.33839631080627 -InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,9.62975788116455,120.0,2.10308742523193,0.0,7.0,5.7619047164917,0.333333343267441,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.28489828109741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.696403503418,0.0,0.0,1752.05004882812,0.0,0.0,0.102622978389263,0.546148478984833,8.39325332641602,0.0,0.0,0.0,0.0958543494343758,0.0,638.0,0.0,1.0,0.0,6.05024814605713,0.0,0.0529237762093544,27.3564777374268,0.0,0.0,4.38994264602661,0.0,0.0,0.0,1432.98376464844,0.0,28.2433586120605,0.0,2.9847207069397,1669.0,0.0,0.0,37.5172233581543,0.0,2.08001637458801,0.268728733062744,0.0,2.0,36.5169448852539,0.0,1.14152884483337,0.0,0.0,1618.84606933594,28.5751724243164,0.0,0.0,0.729446649551392,9.0,0.0,0.297409504652023,2092.19262695312,5.58496236801147,0.0,0.0,2.0,2001.04028320312,0.0,0.0,0.0,0.0,1573.30212402344,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.63245552778244,0.0,0.0,0.0,0.0,0.0,0.789559662342072,21.8486289978027,2.0,1.0,13.3651676177979,0.0,0.0,5.0,0.433755367994308,1.0,0.0,0.0,0.0,-0.216624513268471,0.0,16.777811050415,0.0,-0.0241902191191912,0.0,1.22850155830383,0.0,0.0,11.7203464508057,2.80429005622864,0.0,0.0597036592662334,1.15266513824463,0.0,10.1070346832275,3.71874499320984,0.0,0.0,1.0,1.40609633922577,0.201184466481209,8.34499740600586,1.0,4.52124500274658,-0.114233329892159,0.0,0.0,1.45897471904755,0.0,6.37298536300659,8.0,0.0,0.0,0.0,0.0,0.0,5.10615491867065,0.0,0.0,0.0,18.7810649871826,3.22738575935364 -InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,7.55555534362793,84.0,1.07488453388214,1.0,2.0,5.26748991012573,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.333333343267441,0.0,0.5,0.0,0.0,1.0,0.825481832027435,0.0,11.7784557342529,0.0,0.0,718.080017089844,0.0,0.0,0.0277777779847383,1.09271574020386,7.89214563369751,0.0,0.0,0.0,0.0237628296017647,0.0,274.0,0.111803397536278,0.0,0.0,6.06010055541992,0.0,0.0124225998297334,34.0105018615723,0.0,0.0,4.27851963043213,0.0,0.0,0.0,819.64208984375,0.0,33.4600944519043,0.0,3.24698185920715,661.0,0.0,0.0,41.8285140991211,0.0,1.36853063106537,0.0833333358168602,0.0,0.0,39.6421890258789,0.16666667163372,0.787162601947784,0.0,0.0,910.014831542969,37.3202018737793,0.0,2.63999533653259,0.433078467845917,6.0,0.0,0.107038088142872,1175.302734375,5.16992521286011,0.0,0.63245552778244,0.0,1146.54284667969,0.0,0.0,0.0,0.0,1010.36560058594,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,24.0,2.0,0.0,0.0,0.0,0.0,103.730003356934,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.889738798141479,4.34811925888062,0.0,0.0,5.46568870544434,0.0,0.0,4.0,0.454891264438629,0.0,0.0,0.0,0.0,-0.347947120666504,0.0,13.5960121154785,0.0,0.308358460664749,0.0,1.63090085983276,0.0,0.0,8.50414943695068,2.77902126312256,0.0,-0.193633466959,1.58301293849945,0.176776692271233,7.53960704803467,4.1072244644165,3.0,0.0,0.0,2.44412589073181,0.16666667163372,5.32280158996582,2.0,4.10325860977173,-0.044901080429554,0.0,0.0,1.97632420063019,0.0,4.29217720031738,4.0,0.0,0.0,0.0,0.0,0.0,2.67718195915222,0.0,0.0,0.0,16.0555553436279,1.81209897994995 -InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,8.02469158172607,146.0,1.83006012439728,0.0,1.0,4.6094183921814,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.16666667163372,13.4611682891846,0.0,0.0,0.0,4.34648895263672,0.0,0.5,0.0,15.0352993011475,0.512891709804535,0.0,1062.09997558594,0.407229274511337,0.0,0.510164797306061,1.83852887153625,8.0116662979126,0.0,0.0,0.16666667163372,0.567346453666687,0.0,566.0,0.180165395140648,2.0,0.0,7.21157789230347,0.547409534454346,0.362099081277847,46.7760009765625,2.0,0.0,4.86746454238892,0.0,0.0,0.496193736791611,1342.4404296875,0.105062037706375,35.0205078125,0.0,2.70314836502075,1966.0,0.0,1.0,58.5799865722656,0.0,1.76588320732117,0.943347632884979,0.0,0.0,72.014289855957,0.512992799282074,0.955172955989838,0.0,0.0,1614.43933105469,56.5101928710938,0.0,1.26753270626068,0.407919257879257,6.0,0.0,1.37877488136292,2160.51586914062,5.75488758087158,0.0,6.60259008407593,0.0,2147.04028320312,0.0,0.0,0.0,1.60789358615875,1825.26159667969,0.461538463830948,0.0,0.0,0.0,0.25,0.0,0.0,0.0,2.0,0.0,45.0,3.0,0.0,0.0,0.0,0.0,26.2999992370605,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.741801738739014,0.200000002980232,1.0,2.0,6.09323167800903,0.0,0.0,5.0,0.867011725902557,0.0,0.0,1.22957634925842,0.0,-0.373398035764694,0.0,20.8948230743408,0.0,0.00934505928307772,0.0,4.02894496917725,2.0,0.0,12.2071371078491,8.00644397735596,1.0,-0.103439927101135,2.95671677589417,0.455341815948486,12.9704914093018,9.74153327941895,1.0,0.0,7.0,2.85223865509033,1.49606931209564,10.2948322296143,1.0,12.9002256393433,0.0371392406523228,0.0,0.0,3.14197707176208,0.340206921100616,6.66667222976685,0.0,0.0,0.0,0.0,0.0,0.0,4.7119140625,0.0,0.0,0.0,23.2806129455566,3.28653883934021 -InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,5.080078125,106.0,3.12058901786804,0.0,3.0,2.27555561065674,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.302638053894,0.0,0.944940805435181,0.0,0.0,0.0,0.0,0.0,10.5196094512939,0.0,0.0,883.049987792969,0.0,0.0,0.0759299695491791,0.780680179595947,6.34832191467285,0.0,0.0,0.0,0.190698266029358,0.0,240.0,0.0,2.0,0.0,5.25621271133423,0.0,0.18280827999115,23.1854400634766,1.0,0.0,4.06366586685181,0.0,0.0,0.0,1298.21545410156,0.0,23.0766162872314,0.0,3.04266119003296,600.0,0.0,0.0,36.0973320007324,0.0,2.40812182426453,0.156472027301788,0.0,1.0,40.6512336730957,0.0,1.54974961280823,0.0,0.0,1596.94848632812,39.4492454528809,0.0,1.47342324256897,0.964314520359039,5.0,0.0,0.481190651655197,2410.76220703125,5.24792766571045,0.0,2.21649074554443,3.0,2585.56689453125,0.0,0.0,0.0,0.0,2085.69165039062,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.623101592063904,3.41702961921692,1.0,2.0,15.299859046936,0.0,0.0,2.0,0.480063945055008,0.0,0.0,0.0,0.0,-0.136390775442123,0.0,13.7316865921021,0.0,-0.0201221220195293,0.0,1.73618686199188,2.0,0.0,8.98607063293457,4.05813121795654,0.0,-0.324326545000076,1.73547291755676,0.0,8.79903984069824,6.79073429107666,0.0,0.0,1.0,2.52521157264709,0.53572005033493,7.38778877258301,2.0,10.9176359176636,0.262444376945496,0.0,0.0,3.61139154434204,0.0,6.46965074539185,2.0,0.0,0.0,0.0,0.0,0.0,5.68020391464233,0.0,0.0,0.0,13.9591836929321,4.28028917312622 -InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,5.78000020980835,100.0,1.77448058128357,0.0,0.0,2.88000011444092,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.9572377204895,0.0,0.650697648525238,0.0,2.70160007476807,0.0,0.0,0.0,10.9675388336182,0.0,0.0,883.059997558594,0.0279508493840694,0.0,0.0909911692142487,1.04977834224701,5.95959186553955,1.0,0.0,0.0,0.128915131092072,0.0,251.0,0.0721687823534012,1.0,0.0,4.95233535766602,0.0,0.465007752180099,22.4033718109131,2.0,0.0,3.45281791687012,0.0,0.0,0.0833333358168602,1185.62878417969,0.0853449404239655,21.99338722229,0.0,1.81507468223572,661.0,0.0,0.0,34.1798667907715,0.0,1.07149112224579,0.346225053071976,0.0,0.0,36.9275665283203,1.14471423625946,0.590678095817566,0.0,0.0,1404.53869628906,32.0934295654297,0.0,1.29161906242371,0.330229431390762,3.0,0.0,0.557809770107269,2047.37646484375,5.24792766571045,0.0,5.03355169296265,0.0,1982.95483398438,0.0,0.0,0.0,1.88988161087036,1575.23657226562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,32.0,3.0,0.0,0.0,0.0,0.0,,2.0,1.14471423625946,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.845071732997894,2.38110160827637,4.0,3.0,5.42803478240967,0.0,0.0,3.0,0.539413750171661,1.0,0.0,0.56462162733078,0.0,-0.28415858745575,0.0,14.2067422866821,0.0,0.011766810901463,0.0,1.95773088932037,1.0,0.0,8.85889625549316,5.18725872039795,0.0,0.0456334538757801,2.35481786727905,0.117851130664349,8.61765575408936,6.9371132850647,0.0,0.0,0.0,2.13377785682678,1.09384369850159,7.13969039916992,2.0,8.52343082427979,-0.185609415173531,0.0,0.0,1.98741912841797,0.201184466481209,5.30495119094849,3.0,0.0,0.0,0.0,0.0,0.0,3.89153861999512,0.0,0.0,0.0,15.3900003433228,2.53646850585938 -InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,3.0,74.0,1.70147168636322,0.0,1.0,1.171875,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,3.53277564048767,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.87578678131104,0.0,0.0,420.040008544922,0.0942852050065994,0.0,0.21249720454216,0.564040184020996,4.85597991943359,1.0,0.0,0.0,0.33001434803009,0.0,134.0,0.0,1.0,0.0,4.0163311958313,0.0,0.123296104371548,20.2077178955078,0.0,0.0,3.16962599754333,0.0,0.0,0.196418553590775,1058.34155273438,0.0,19.5304851531982,0.0,2.59290361404419,213.0,0.0,0.0,30.9512157440186,0.0,1.63940167427063,0.431443691253662,0.0,1.0,27.1199321746826,0.0,0.989389538764954,0.0,0.0,1292.60656738281,18.1704959869385,0.0,1.27788615226746,0.54214209318161,5.0,0.0,0.739593327045441,1908.05334472656,4.70043992996216,0.0,1.80720400810242,0.0,1534.40808105469,0.0,0.0,0.0,0.0,976.58837890625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,1.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.855962336063385,2.57512259483337,0.0,1.0,6.87156677246094,0.0,0.0,1.0,0.145797193050385,0.0,0.0,0.0,0.0,-0.120427832007408,0.0,8.83649921417236,0.0,0.0696611776947975,0.0,0.816229462623596,0.0,0.0,6.36017322540283,2.20885157585144,0.0,-0.0235239528119564,1.27638912200928,0.0,5.83615779876709,4.15471124649048,0.0,0.0,0.0,2.11804819107056,0.247525274753571,5.25353574752808,0.0,5.49978685379028,0.00887194089591503,0.0,0.0,2.40331554412842,0.0,4.85184049606323,0.0,0.0,0.0,0.0,0.0,0.0,3.55030250549316,0.0,0.0,0.0,8.31999969482422,2.51580548286438 -InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,3.20000004768372,20.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.72474479675293,0.0,0.0,114.040000915527,0.0,0.0,0.0,0.102062076330185,2.65361380577087,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,1.97474491596222,0.0,0.0,13.9738206863403,0.0,0.0,1.0,0.0,0.0,0.0,67.4340057373047,0.0,12.9699382781982,0.0,0.25,31.0,0.0,0.0,10.481086730957,0.0,0.0,0.0,0.0,0.0,5.32836771011353,0.25,0.0,0.0,0.0,58.8526954650879,1.0,0.0,0.0,0.0,0.0,0.0,0.0,53.4732856750488,3.58496260643005,0.0,0.0,0.0,38.9932022094727,0.0,0.0,0.0,0.0,12.0569543838501,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,59.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.465965896844864,0.0,0.0,0.0,0.0,-0.445845037698746,0.0,4.99156379699707,0.0,0.371464520692825,0.0,0.288675129413605,0.0,0.0,2.80806040763855,0.577350258827209,0.0,-0.193221598863602,0.20412415266037,0.0,1.92166829109192,0.288675129413605,2.0,0.0,0.0,0.102062076330185,0.0,1.39384686946869,1.0,0.0,0.0346191860735416,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0 -InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,7.51300716400146,106.0,1.83991479873657,0.0,1.0,3.85484838485718,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.78208088874817,0.0,0.333333343267441,0.0,2.87174582481384,0.0,0.816496610641479,0.0,12.8574056625366,0.0,0.0,876.049987792969,0.0,0.0,0.0555555559694767,0.816502928733826,7.1542649269104,0.0,0.0,0.0,0.0907718539237976,0.0,320.0,0.0279508493840694,2.0,0.0,5.31753778457642,0.0,0.145252838730812,38.7489128112793,1.0,0.0,3.59878826141357,0.0,0.0,0.0,1450.49975585938,0.0232923738658428,27.2318420410156,0.0,2.27206492424011,876.0,0.0,0.0,41.5739707946777,0.0,1.59427058696747,0.16666667163372,0.0,0.0,47.3447151184082,0.0,0.945567429065704,0.0,0.0,1688.53015136719,41.5527610778809,0.0,1.70922160148621,0.489224970340729,10.0,0.0,0.25,2362.88891601562,5.39231729507446,0.0,0.91774445772171,0.0,2526.18823242188,0.0,0.0,0.0,0.25,2229.13525390625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,35.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.655399203300476,9.93192005157471,1.0,1.0,15.5791988372803,0.0,0.0,2.0,0.428665369749069,0.0,0.0,3.59239459037781,0.0,-0.195726826786995,0.0,15.4578189849854,0.0,-0.0870365798473358,0.0,1.66637456417084,0.0,0.0,9.97941780090332,4.3791937828064,2.0,0.123690098524094,1.5047060251236,0.0962250456213951,8.96933937072754,6.63413238525391,1.0,0.0,0.0,1.81020605564117,0.733301997184753,7.57453918457031,1.0,9.03979682922363,0.0194542463868856,0.0,0.0,2.07993912696838,0.164266422390938,5.64626455307007,8.0,0.0,0.0,0.0,0.0,0.0,4.34582042694092,0.0,0.0,0.0,17.3553714752197,2.89583516120911 -InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,4.48148155212402,64.0,0.885919213294983,,0.0,2.26843094825745,0.0,,,0.75,0.0,0.0,,0.0,0.0,,,0.0,2.38110160827637,,0.0,0.0,0.0,,0.0,,7.14336585998535,0.0,0.0,420.010009765625,0.0,,0.0598527938127518,0.220051839947701,4.21164083480835,,,0.0,0.0423489958047867,,151.0,0.0,2.0,0.0,2.88317441940308,0.0,0.0426901616156101,13.7744693756104,0.0,0.0,1.9888436794281,0.0,,0.0,761.106994628906,0.0,14.3320922851562,0.0,1.3354606628418,240.0,,0.0,18.6641845703125,,0.861140131950378,0.185395404696465,,,17.9962768554688,0.0,0.345625728368759,0.0,0.0,861.534057617188,13.9962759017944,0.0,0.0,0.18893301486969,10.0,,0.190371423959732,1113.91076660156,4.70043992996216,,0.0,0.0,1015.08331298828,,,,0.0,706.953125,0.428571432828903,0.0,,,0.0,0.0,0.0,,0.0,0.0,17.0,0.0,,,,,20.2299995422363,3.0,0.0,,,0.0,,,0.0,,,0.728019118309021,12.4071960449219,0.0,0.0,11.3998241424561,,,0.0,0.0548681356012821,,,0.0,,-0.0177934914827347,,9.09601211547852,,-0.00858548190444708,0.0,0.538451671600342,0.0,,6.37700986862183,1.44017744064331,,-0.00100874260533601,0.491756230592728,0.0,5.32368564605713,2.34362530708313,,,,0.650328814983368,0.164266422390938,4.43315410614014,,3.05891346931458,-4.63296273665037e-05,,,0.685604989528656,0.0,3.60758376121521,9.0,,0.0,,,0.0,2.79330086708069,,,,9.55102062225342,1.37313032150269 -InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.18559551239014,66.0,0.734461724758148,0.0,0.0,3.27272725105286,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.38093566894531,0.0,0.0,0.0,0.0,0.0,0.5,0.0,8.95737648010254,0.0,0.0,659.030029296875,0.0,0.0,0.020833333954215,0.522541344165802,4.45737600326538,0.0,0.0,0.0,0.0710051730275154,0.0,168.0,0.0,3.0,0.0,3.29031252861023,0.0,0.144337564706802,15.9089260101318,0.0,0.0,2.30096840858459,0.0,0.0,0.0,748.925903320312,0.0,15.3286466598511,0.0,1.20593225955963,312.0,0.0,0.0,21.5455856323242,0.0,0.64602142572403,0.0555555559694767,0.0,0.0,20.8266448974609,1.22054314613342,0.362743228673935,0.0,0.0,828.868041992188,15.9928302764893,0.0,2.41710042953491,0.143960177898407,3.0,0.0,0.205950379371643,1095.64196777344,4.80735492706299,0.0,6.93853282928467,0.0,1026.84265136719,0.0,0.0,0.0,0.0,695.541809082031,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,4.0,0.0,0.0,0.0,0.0,41.8199996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.837504863739014,0.5,0.0,1.0,5.60977554321289,0.0,0.0,3.0,0.2834792137146,0.0,0.0,0.0,0.0,-0.261209905147552,0.0,10.7151784896851,0.0,0.193345576524734,0.0,1.156653881073,0.0,0.0,6.54091262817383,2.48169636726379,0.0,-0.0716546773910522,1.13498711585999,0.0,5.9002366065979,3.17625427246094,1.0,0.0,0.0,1.19711399078369,0.272165536880493,4.63799905776978,0.0,3.96793818473816,-0.0173166077584028,0.0,0.0,1.24140799045563,0.0,3.06608533859253,2.0,0.0,0.0,0.0,0.0,0.0,2.04672574996948,0.0,0.0,0.0,12.0714282989502,1.44879221916199 -InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,4.88842964172363,74.0,0.716743171215057,0.0,0.0,3.22560000419617,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,1.21644043922424,0.0,0.0,0.0,10.4608125686646,0.0,0.0,814.059997558594,0.0612372420728207,0.0,0.0580047480762005,1.66592991352081,5.41081285476685,1.0,0.0,0.0,0.146628126502037,0.0,182.0,0.25,0.0,0.0,5.17838335037231,0.0,0.494389832019806,23.3421745300293,0.0,0.0,3.26831603050232,0.0,0.0,0.117851130664349,1070.0537109375,0.136930644512177,20.1949462890625,0.0,1.75066792964935,375.0,0.0,1.0,32.3356399536133,0.0,1.0059118270874,0.126966953277588,0.0,1.0,31.3670425415039,2.21366882324219,0.732898950576782,0.0,0.0,1219.33142089844,23.5804290771484,0.0,0.0,0.205664664506912,0.0,0.0,0.31812247633934,1677.45690917969,4.90689039230347,0.0,4.44104909896851,0.0,1375.05322265625,0.0,0.0,0.0,2.45559310913086,1131.64526367188,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,5.0,0.0,0.0,0.0,0.0,,0.0,1.10520946979523,0.0,0.0,1.31037068367004,0.0,0.0,0.0,0.0,2.0,0.764812529087067,0.0,1.0,3.0,0.0,0.0,0.0,3.0,0.280997186899185,0.0,0.0,0.0,0.0,-0.249642416834831,0.0,11.63782787323,0.0,0.231188908219337,0.0,2.10518193244934,0.0,0.0,6.85839080810547,3.52830648422241,0.0,-0.175473555922508,2.49291849136353,0.288675129413605,6.88073015213013,4.06979179382324,0.0,0.0,0.0,2.29290461540222,0.665320515632629,4.98302030563354,0.0,4.62201547622681,0.048837698996067,0.0,0.0,2.24835228919983,0.144337564706802,3.11692237854004,0.0,0.0,0.0,0.0,0.0,0.0,1.90789639949799,0.0,0.0,0.0,13.0666666030884,1.49074363708496 -InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.91499996185303,70.0,0.803497314453125,0.0,0.0,3.5,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.38093566894531,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.1821212768555,0.0,0.0,690.039978027344,0.0,0.0,0.020833333954215,0.550634443759918,5.79449319839478,0.0,0.0,0.0,0.0756873562932014,0.0,197.0,0.0,2.0,0.0,4.01505756378174,0.0,0.176776692271233,23.036678314209,0.0,0.0,3.09059166908264,0.0,0.0,0.0,985.820251464844,0.0,19.6682167053223,0.0,2.20429730415344,380.0,0.0,0.0,25.8851547241211,0.0,0.854770064353943,0.0555555559694767,0.0,0.0,29.505786895752,1.08738040924072,0.55296003818512,0.0,0.0,1092.86328125,21.6626148223877,0.0,2.24936532974243,0.246362522244453,4.0,0.0,0.189678534865379,1440.13098144531,4.90689039230347,0.0,6.31559371948242,0.0,1408.74438476562,0.0,0.0,0.0,0.0,1048.8349609375,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,4.0,0.0,0.0,0.0,0.0,67.120002746582,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.779199957847595,0.5,0.0,1.0,5.60977554321289,0.0,0.0,2.0,0.299844205379486,0.0,0.0,0.0,0.0,-0.271539956331253,0.0,11.4222850799561,0.0,0.20555567741394,0.0,1.10028660297394,0.0,0.0,7.07891750335693,2.28725790977478,0.0,-0.0877036303281784,1.44158387184143,0.0,6.1132230758667,3.68419766426086,1.0,0.0,0.0,2.15218544006348,0.19245009124279,4.7760705947876,0.0,3.985595703125,-0.0316442996263504,0.0,0.0,1.83192503452301,0.0,3.79110765457153,2.0,0.0,0.0,0.0,0.0,0.0,2.12644124031067,0.0,0.0,1.0,13.0666666030884,1.65587031841278 -InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,9.66686534881592,138.0,2.18633794784546,0.0,0.0,5.9903998374939,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.90559387207031,0.0,0.200000002980232,0.0,2.04899430274963,0.0,0.31622776389122,0.0,17.1222381591797,0.0,0.0,2434.05004882812,0.0,0.0,0.0481125228106976,1.98922491073608,8.88699150085449,0.0,0.0,0.0,0.106045968830585,0.0,520.0,0.223606795072556,5.0,0.0,7.72060489654541,0.0,0.255401641130447,30.0433826446533,1.0,0.0,4.23605346679688,0.0,0.0,0.0,1854.10339355469,0.0500000007450581,30.1869125366211,0.0,2.94691467285156,1818.0,0.0,0.0,44.7647819519043,0.0,1.63872146606445,0.136082768440247,0.0,1.0,49.259334564209,3.35238170623779,0.856932818889618,0.0,0.0,2143.13427734375,49.8128623962402,0.0,7.29578018188477,0.502073585987091,7.0,0.0,0.330804079771042,3001.64086914062,5.75488758087158,0.0,11.8224210739136,0.0,3127.96044921875,0.0,0.0,0.0,2.41319155693054,2953.65161132812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,44.0,7.0,0.0,0.0,0.0,0.0,62.1300010681152,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.804100275039673,3.43386721611023,2.0,2.0,12.9147500991821,0.0,0.0,6.0,0.423524558544159,0.0,0.0,1.15010142326355,0.0,-0.223879605531693,0.0,20.353006362915,0.0,-0.0263460818678141,0.0,3.15124535560608,0.0,0.0,12.5399312973022,5.39512586593628,0.0,0.110904671251774,2.16961765289307,0.288675129413605,12.3443546295166,8.64449882507324,1.0,0.0,0.0,2.81161236763,0.788837313652039,9.11788082122803,1.0,11.7879323959351,-0.155965179204941,0.0,0.0,2.9533519744873,0.117851130664349,7.56900882720947,6.0,0.0,0.0,0.0,0.0,0.0,5.33018016815186,0.0,0.0,0.0,23.2806129455566,3.12817430496216 -InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,2.72222232818604,42.0,0.0680413842201233,0.0,0.0,1.70414197444916,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83396482467651,0.0,0.0,217.029998779297,0.0,0.0,0.0240562614053488,0.244108095765114,2.53899097442627,0.0,0.0,0.0,0.0385360643267632,0.0,67.0,0.0,0.0,0.25,1.81825315952301,0.0,0.0215165745466948,10.4944448471069,0.0,0.0,1.05158722400665,0.0,0.0,0.0,417.245635986328,0.0,9.66446208953857,0.0,0.572996973991394,84.0,0.0,0.0,13.3289251327515,0.0,0.32458508014679,0.0680413842201233,0.0,0.0,11.8823909759521,0.0,0.0909610167145729,0.0,0.0,452.955139160156,5.02445030212402,0.0,0.0,0.00621129991486669,6.0,0.0,0.20412415266037,567.394409179688,4.16992521286011,0.0,0.0,0.0,430.126800537109,0.0,0.0,0.0,0.0,150.62841796875,0.400000005960464,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,72.2699966430664,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.669731736183167,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0929873734712601,0.0,0.0,0.0,0.0,-0.0189520716667175,0.0,6.85337114334106,0.0,-0.0267242919653654,0.0,0.760079681873322,0.0,0.0,4.19837713241577,1.47827804088593,0.0,-0.000209629492019303,0.342518478631973,0.0,3.87279200553894,1.55802857875824,0.0,0.0,0.0,0.306271016597748,0.16666667163372,2.86036610603333,0.0,2.07593297958374,-0.0197017807513475,0.0,0.0,0.298112750053406,0.0,1.81676292419434,3.0,0.0,0.0,0.0,0.0,0.0,1.33160018920898,0.0,0.0,0.0,7.11111116409302,0.504473328590393 -InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,6.84000015258789,102.0,1.45804238319397,0.0,2.0,4.4963264465332,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.10257887840271,0.0,0.0,0.0,1.4622209072113,0.0,0.333333343267441,0.0,12.6985683441162,0.0,0.0,1301.06005859375,0.0559016987681389,0.0,0.0600526407361031,1.70994091033936,6.92963314056396,2.0,0.0,0.0,0.072150856256485,0.0,305.0,0.25,0.0,0.0,6.18760967254639,0.0,0.206168875098228,30.3416557312012,0.0,0.0,3.24919033050537,0.0,0.0,0.144337564706802,1274.09997558594,0.0589255653321743,25.1389274597168,0.0,1.95267963409424,802.0,0.0,1.0,37.5021171569824,0.0,1.24813079833984,0.16666667163372,0.0,1.0,35.7742614746094,1.5,0.681388914585114,0.0,0.0,1454.19665527344,32.7127952575684,0.0,2.93766689300537,0.350694715976715,7.0,0.0,0.249296993017197,1977.39721679688,5.32192802429199,0.0,3.04879641532898,0.0,1799.701171875,0.0,0.0,0.0,3.0,1717.74694824219,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,27.0,3.0,0.0,0.0,0.0,0.0,,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.704979479312897,4.35397911071777,0.0,1.0,8.45763683319092,0.0,0.0,4.0,0.467361837625504,0.0,0.0,1.17203116416931,0.0,-0.246836364269257,0.0,14.7507123947144,0.0,-0.0536391399800777,0.0,2.32824087142944,1.0,0.0,9.3760290145874,3.81979632377625,1.0,0.114303968846798,1.63339912891388,0.288675129413605,9.22469139099121,4.62952470779419,1.0,0.0,0.0,1.64580571651459,0.636082768440247,6.75450992584229,1.0,6.47435474395752,-0.071491114795208,0.0,0.0,1.83555817604065,0.16666667163372,4.782310962677,4.0,0.0,0.0,0.0,0.0,0.0,3.61370658874512,0.0,0.0,0.0,16.3718814849854,2.35476040840149 -InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,5.78000020980835,100.0,1.73054313659668,0.0,2.0,3.19113564491272,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.11402320861816,0.0,0.0,0.0,1.42066359519958,0.0,0.0,0.0,11.1354570388794,0.0,0.0,558.070007324219,0.0527046285569668,0.0,0.172675892710686,0.779419720172882,6.50082206726074,0.0,0.0,0.0,0.240140870213509,0.0,276.0,0.0134987309575081,1.0,0.0,5.09187793731689,0.0,0.209694892168045,40.0660972595215,1.0,0.0,3.95567321777344,0.0,0.0,0.0785674229264259,1161.53796386719,0.00449957698583603,26.4794769287109,0.0,2.63085842132568,684.0,0.0,0.0,43.6569976806641,0.0,1.58332753181458,0.341384649276733,0.0,1.0,48.1667518615723,0.0,0.923632979393005,0.0,0.0,1371.25012207031,43.877857208252,0.0,0.0,0.499780982732773,5.0,0.0,0.521960139274597,1948.89733886719,5.24792766571045,0.0,0.0,1.0,1829.86791992188,0.0,0.0,0.0,0.0,1454.82495117188,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.701494872570038,5.15518665313721,1.0,1.0,11.1995935440063,0.0,0.0,3.0,0.554324805736542,0.0,0.0,1.74020218849182,0.0,-0.29144275188446,0.0,14.2067422866821,0.0,0.0519745349884033,0.0,2.36467933654785,2.0,0.0,8.84155368804932,4.40923833847046,2.0,-0.0421551801264286,1.81168293952942,0.288675129413605,8.77575302124023,5.98170328140259,0.0,0.0,3.0,2.30941414833069,0.786957681179047,6.89256525039673,1.0,7.72555923461914,-0.0978613793849945,0.0,0.0,2.41049361228943,0.144337564706802,5.16132640838623,4.0,0.0,0.0,0.0,0.0,0.0,3.91432476043701,0.0,0.0,0.0,15.3900003433228,2.56596803665161 -InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,5.36507940292358,72.0,0.541233360767365,0.0,0.0,3.81096410751343,0.0,0.0,1.0,0.800000011920929,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.793700516223907,0.0,0.944940805435181,0.0,0.0,0.0,0.944940805435181,0.0,8.37303352355957,0.0,0.0,415.070007324219,0.0,0.0,0.0277777779847383,0.576769828796387,4.69895887374878,0.0,0.0,0.0,0.0401238948106766,0.0,198.0,0.0323152802884579,0.0,0.0,3.52357959747314,0.0,0.0768570229411125,24.9456043243408,0.0,0.16666667163372,2.2693989276886,0.0,0.0,0.0,945.834899902344,0.0107717597857118,25.2246952056885,0.0,1.31902575492859,378.0,0.0,0.0,30.9348983764648,0.0,0.836329340934753,0.0833333358168602,0.0,0.0,31.6079387664795,0.0,0.424434900283813,0.0,0.0,1057.31604003906,25.9285545349121,0.0,0.617213428020477,0.152220711112022,6.0,0.0,0.125,1435.90881347656,4.90689039230347,0.0,0.696238338947296,0.0,1296.7421875,0.0,0.0,0.0,0.0,993.5869140625,0.444444447755814,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,1.0,0.0,0.0,0.0,0.0,110.360000610352,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.652840852737427,3.30192732810974,0.0,1.0,5.78095483779907,0.0,0.0,0.0,0.446834176778793,0.0,0.0,0.0,0.0,-0.346990346908569,0.0,11.4746913909912,0.0,0.282069772481918,0.0,1.77216470241547,0.0,0.0,6.95352554321289,2.86154723167419,0.0,-0.266479015350342,0.914551973342896,0.20412415266037,6.66292095184326,3.88553094863892,1.0,0.0,0.0,0.938388526439667,0.348461717367172,4.69251155853271,2.0,4.57359743118286,0.182552009820938,0.0,0.0,0.918458342552185,0.102062076330185,3.25066614151001,4.0,0.0,0.0,0.0,0.0,0.0,2.24578189849854,0.0,0.0,0.0,13.0666666030884,1.40729701519012 -InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,9.0,136.0,2.75128197669983,0.0,1.0,4.54321002960205,0.0,0.0,1.0,0.857142865657806,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,10.8713521957397,0.0,0.25,0.0,0.0,0.0,0.0,0.0,15.4774780273438,0.0,0.0,1031.08996582031,0.0,0.0,0.0714328810572624,0.992327034473419,8.70614337921143,2.0,0.0,0.0,0.147059231996536,0.0,534.0,0.0,2.0,0.0,6.79236841201782,0.0,0.194404438138008,52.1271514892578,1.0,0.267261236906052,4.88291597366333,0.0,0.0,0.0,2032.32336425781,0.0,35.8764953613281,0.16666667163372,3.45775604248047,1601.0,0.0,0.0,55.3923835754395,0.0,2.33010578155518,0.206930264830589,0.0,1.0,66.8488464355469,0.0,1.30397474765778,0.0,0.0,2418.95092773438,73.7549896240234,0.0,0.0,0.708503007888794,10.0,0.0,0.482073456048965,3443.98071289062,5.70043992996216,0.0,0.0,0.0,3753.93896484375,0.0,1.0,0.0,0.0,3420.6572265625,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,45.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,6.0,0.333333343267441,0.0,0.0,1.41421353816986,0.0,0.0,1.0,0.0,0.0,0.845540285110474,6.87475109100342,0.0,1.0,20.3441314697266,0.0,0.0,2.0,0.530870735645294,0.0,0.0,0.0,0.0,-0.231393575668335,0.0,18.8445701599121,0.0,0.0137826073914766,0.0,1.92723095417023,2.0,0.0,12.4179229736328,4.55821561813354,3.0,-0.0387717559933662,2.01674127578735,0.0,11.3063735961914,7.69438123703003,0.0,0.0,0.0,2.89702010154724,0.486467778682709,9.57447910308838,1.0,11.3360910415649,-0.0562202110886574,0.0,0.0,3.62283039093018,0.0,8.0888671875,6.0,0.0,0.0,0.0,0.0,0.0,6.43694400787354,0.0,0.0,0.0,20.7270412445068,4.1516056060791 -InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,3.23966932296753,40.0,0.235702261328697,0.0,0.0,2.0,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.57369136810303,0.0,0.0,124.040000915527,0.0,0.0,0.0192450098693371,0.120451420545578,2.34381866455078,0.0,0.0,0.0,0.00962250493466854,0.0,69.0,0.0,0.0,0.0,1.43925964832306,0.0,0.0144337564706802,10.8544330596924,0.0,0.577350258827209,0.805794417858124,0.0,0.0,0.0,346.908172607422,0.0,10.1630182266235,0.0,0.421376675367355,88.0,0.0,0.0,12.8826694488525,0.0,0.224254429340363,0.102062076330185,0.0,0.0,10.9379043579102,0.0,0.055412694811821,0.0,0.0,370.574249267578,6.41173124313354,0.0,0.0,0.0182291343808174,1.0,0.0,0.0589255653321743,438.279449462891,4.16992521286011,0.0,0.0,0.0,334.605285644531,0.0,0.0,0.0,0.0,156.071792602539,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,1.0,0.0,0.0,,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.8118656873703,1.65096366405487,4.0,1.0,2.62074136734009,0.0,0.0,0.0,0.282010853290558,2.0,0.0,0.0,0.0,-0.122748136520386,0.0,6.69023466110229,0.0,-0.139307796955109,0.0,0.5,0.0,0.0,4.30453062057495,1.04044008255005,0.0,0.0910447984933853,0.184552550315857,0.0,3.6421070098877,1.05473780632019,0.0,0.0,0.0,0.146361693739891,0.16666667163372,2.59263896942139,0.0,1.04044008255005,0.0637135580182076,0.0,0.0,0.10611267387867,0.0,1.80083346366882,3.0,0.0,0.0,0.0,0.0,0.0,1.25044357776642,0.0,0.0,0.0,7.11111116409302,0.451184451580048 -InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,6.47750854492188,60.0,0.343443363904953,0.0,0.0,5.48096895217896,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.16666667163372,0.0,0.0,1.0,1.85314404964447,0.0,8.77592658996582,0.0,0.0,547.070007324219,0.0,0.0,0.0,0.358251690864563,4.08839130401611,0.0,0.0,0.0,0.0,0.0,159.0,0.0186432246118784,0.0,0.0,2.69294548034668,0.0,0.0,23.8827476501465,0.0,0.0,1.61650276184082,0.0,0.0,0.0,435.819030761719,0.0,24.4017448425293,0.0,0.77428275346756,332.0,0.0,0.0,28.0992603302002,0.0,0.351152956485748,0.0,0.0,0.0,24.308967590332,1.06486093997955,0.093300461769104,0.0,0.0,450.104888916016,20.3976039886475,0.0,1.14297616481781,0.0505434274673462,2.0,0.0,0.0,538.532897949219,4.80735492706299,0.0,2.42946577072144,0.0,507.818145751953,0.0,0.0,0.0,0.0,447.389221191406,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,17.0,4.0,0.0,0.0,0.0,0.0,87.1600036621094,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.694303095340729,0.0,1.0,2.0,2.0,0.0,0.0,1.0,0.707244455814362,0.0,0.0,0.0,0.0,-0.682332277297974,0.0,11.1902341842651,0.0,0.625794887542725,0.0,1.50412690639496,0.0,0.0,6.4696741104126,2.51063656806946,0.0,-0.375981628894806,0.567122519016266,0.176776692271233,5.57618522644043,3.20971894264221,3.0,0.0,0.0,0.595967471599579,0.0,4.05002927780151,1.0,2.57801580429077,0.160854041576385,0.0,0.0,0.453180849552155,0.0,2.31682276725769,0.0,0.0,0.0,0.0,0.0,0.0,1.12076044082642,0.0,0.0,0.0,14.0,0.520220041275024 -InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,2.22222232818604,22.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.56256866455078,0.0,0.0,91.0199966430664,0.0,0.0,0.0,0.222420245409012,1.53128433227539,0.0,0.0,0.0,0.0,0.0,24.0,0.0,1.0,0.0,1.08548259735107,0.0,0.0322748608887196,7.54893827438354,0.0,0.0,0.36509120464325,0.0,0.0,0.0,171.350662231445,0.0,5.66418409347534,0.0,0.0,29.0,0.0,0.0,7.43865299224854,0.0,0.0,0.0,0.0,0.0,5.32836771011353,0.5,0.0,0.0,0.0,160.023239135742,0.0,1.0,0.0,0.0,0.0,0.0,0.0,163.172256469727,3.58496260643005,0.0,2.82842707633972,0.0,87.1754302978516,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.620574593544006,0.0,2.0,2.0,0.0,0.0,0.0,1.0,0.19309838116169,0.0,0.0,0.0,0.0,-0.112960740923882,0.0,5.154700756073,0.0,0.0317592620849609,0.0,0.666666686534882,0.0,0.0,2.64273452758789,1.33333337306976,0.0,-0.015347714535892,0.229144126176834,0.0,2.48803377151489,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.33333337306976,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0 -InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,9.42768573760986,150.0,3.05641078948975,0.0,0.0,4.85492658615112,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.57736825942993,0.0,0.25,0.0,2.49804949760437,0.0,0.934275984764099,0.0,15.1631107330322,0.0,0.0,1645.06005859375,0.0228217728435993,0.0,0.156205251812935,0.82171767950058,8.78829956054688,1.0,0.0,0.0,0.142841443419456,0.0,740.0,0.0510310381650925,1.0,0.0,6.45910167694092,0.0,0.164198160171509,31.8178520202637,1.0,0.0,4.48398685455322,0.0,0.0,0.0680413842201233,1784.80627441406,0.0263272952288389,33.8510971069336,0.0,2.94642210006714,2231.0,0.0,0.0,50.0887145996094,0.0,1.88280165195465,0.578977882862091,0.0,1.0,52.2511749267578,0.0,0.90139901638031,0.0,0.0,2101.46508789062,44.5907783508301,0.0,2.28453755378723,0.539776146411896,17.0,0.0,0.822353780269623,2972.5234375,5.80735492706299,0.0,1.67667174339294,0.0,2934.44580078125,0.0,0.0,0.0,1.0,2515.52734375,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,1.0,0.0,45.0,1.0,0.0,0.0,0.0,0.0,67.870002746582,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.794776737689972,16.7580299377441,1.0,2.0,17.7196140289307,0.0,0.0,1.0,0.590445935726166,0.0,0.0,2.79049205780029,0.0,-0.346078157424927,0.0,19.5622673034668,0.0,0.0550541058182716,0.0,1.98792779445648,0.0,0.0,13.5594987869263,5.04940223693848,0.0,-0.00748017523437738,1.6135162115097,0.117851130664349,12.3368816375732,8.18496227264404,2.0,0.0,0.0,2.05933499336243,0.690704941749573,10.6761751174927,2.0,11.3574256896973,0.042696014046669,0.0,0.0,2.18212008476257,0.126966953277588,8.74736404418945,14.0,0.0,0.0,0.0,0.0,0.0,6.94765663146973,0.0,0.0,0.0,21.2403755187988,4.18646287918091 -InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,11.9234399795532,156.0,2.80470061302185,0.0,1.0,7.77520656585693,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,9.61941909790039,0.0,1.19526600837708,0.0,1.7189462184906,0.0,2.51648926734924,0.0,16.8212966918945,0.0,0.0,1279.11999511719,0.0,0.0,0.0481125228106976,0.889720618724823,9.02097034454346,0.0,0.0,0.0,0.0817336365580559,0.0,724.0,0.0134987309575081,2.0,0.0,6.38787317276001,0.0,0.135352298617363,49.0001564025879,0.0,0.0,4.08555507659912,0.0,0.0,0.0,1591.83251953125,0.00449957698583603,39.6269454956055,0.0,2.47410488128662,2848.0,0.0,0.0,63.1279373168945,0.0,1.63108313083649,0.136082768440247,0.0,0.0,66.6871337890625,0.200000002980232,0.844091057777405,0.0,0.0,1843.15112304688,62.3091430664062,0.0,1.90837526321411,0.421808898448944,10.0,0.0,0.276854544878006,2533.02392578125,5.95419645309448,0.0,3.19724225997925,1.0,2661.71948242188,0.0,0.0,0.0,0.161164596676826,2440.25073242188,0.466666668653488,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,1.0,0.0,49.0,2.0,0.0,0.0,0.0,0.0,95.9700012207031,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.587892174720764,4.53731298446655,2.0,2.0,16.348331451416,0.0,0.0,4.0,1.03656268119812,0.0,0.0,1.54431998729706,0.0,-0.5497105717659,0.0,23.3445701599121,0.0,0.0704896375536919,0.0,3.42946171760559,1.0,0.0,14.4337778091431,6.20348310470581,1.0,0.194837480783463,1.52536106109619,0.288675129413605,14.0560998916626,7.84810161590576,3.0,0.0,3.0,1.61464357376099,1.0053938627243,10.3331909179688,4.0,10.9435710906982,-0.683186411857605,0.0,0.0,1.80683732032776,0.144337564706802,7.70789813995361,6.0,0.0,0.0,0.0,0.0,0.0,6.11639213562012,0.0,0.0,0.0,27.24609375,4.14371347427368 -InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,9.83364868164062,82.0,0.835364103317261,1.0,3.0,7.37279987335205,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.200000002980232,0.0,0.0,1.0,1.92224907875061,0.0,13.9392910003662,0.0,0.0,1027.08996582031,0.0,0.0,0.0,2.54792833328247,9.76392078399658,0.0,0.0,0.0,0.0,0.0,251.0,0.335410207509995,0.0,0.0,9.78234958648682,0.0,0.0416666679084301,41.552734375,0.0,0.0,7.77814102172852,0.0,0.0,0.0,1081.07934570312,0.0,38.9669189453125,0.0,4.95241498947144,738.0,0.0,0.0,51.7453994750977,0.0,3.24008440971375,0.0,0.0,0.0,46.610107421875,0.793700516223907,1.84157657623291,0.0,0.0,1187.5966796875,44.8924179077148,0.0,2.58456468582153,0.96600329875946,0.0,0.0,0.0,1486.51208496094,5.24792766571045,0.0,2.60027813911438,2.0,1519.185546875,0.0,0.0,0.0,0.0,1433.15270996094,0.444444447755814,0.0,0.0,0.0,0.0,1.31556057929993,0.0,0.0,0.0,0.0,25.0,4.0,0.0,0.0,0.0,0.0,138.259994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.722443997859955,0.685006737709045,2.0,2.0,3.79021191596985,0.0,0.0,4.0,0.866661727428436,0.0,0.0,0.0,0.0,-0.566419005393982,0.0,14.8889055252075,0.0,0.359758257865906,0.0,1.61782073974609,1.0,0.0,8.91836261749268,3.07915759086609,0.0,-0.214574784040451,4.71259880065918,0.176776692271233,7.3774790763855,3.79847741127014,4.0,0.0,0.0,5.73584890365601,0.117851130664349,5.4974422454834,2.0,4.12832593917847,-0.477301210165024,0.0,0.0,5.20302581787109,0.0,3.507000207901,0.0,0.0,0.0,0.0,0.0,0.0,2.22840571403503,0.0,0.0,1.0,19.0,1.44038736820221 -InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,11.6230964660645,196.0,5.41897201538086,0.0,2.0,6.11248207092285,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.31306457519531,0.0,0.474957138299942,0.0,3.70685505867004,0.0,2.31107211112976,0.0,19.422830581665,0.0,0.0,1876.14001464844,0.0441941730678082,0.0,0.177202343940735,1.20629966259003,10.5228281021118,0.0,0.0,0.0,0.289937257766724,0.0,942.0,0.0471060611307621,0.0,0.0,7.98457717895508,0.0,0.179244458675385,54.7201347351074,3.0,0.0,5.64628505706787,0.0,0.0,0.0680413842201233,2296.22534179688,0.0140827810391784,47.707202911377,0.0,4.06683444976807,4014.0,0.0,0.0,78.8950500488281,0.0,2.83736801147461,0.442034065723419,0.0,2.0,81.6365661621094,0.0909090936183929,1.75611245632172,0.0,0.0,2801.42553710938,87.1247100830078,0.0,2.50188446044922,1.09714543819427,1.0,0.0,0.912098109722137,4218.4833984375,6.16992521286011,0.0,2.99214935302734,11.0,4579.76904296875,0.0,0.0,0.0,0.539404451847076,4301.78857421875,0.5,0.0,0.0,0.0,0.0909090936183929,0.851422488689423,0.0,0.0,2.0,0.0,65.0,2.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,1.0,,7.47904920578003,1.0,4.0,19.9385013580322,0.0,0.0,0.0,1.50276494026184,0.0,0.0,3.47729253768921,0.0,-1.14837682247162,0.0,26.2503471374512,0.0,0.592566967010498,0.0,4.07515811920166,0.0,0.0,16.9853496551514,7.37378025054932,1.0,-0.322976619005203,2.29267644882202,0.436886727809906,16.5972805023193,12.8745861053467,4.0,0.0,3.0,3.31564044952393,0.834531307220459,13.3205003738403,3.0,18.3011455535889,0.309784680604935,0.0,0.0,3.93529915809631,0.0929462537169456,11.2864789962769,7.0,0.0,0.0,0.0,0.0,0.0,9.2979793548584,0.0,0.0,0.0,28.994083404541,6.85424518585205 -InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,10.15625,136.0,1.94333922863007,0.0,0.0,5.9903998374939,0.0,0.0,1.0,0.857142865657806,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.50270652770996,0.0,1.42381393909454,0.0,0.0,0.0,1.35477125644684,0.0,15.4010343551636,0.0,0.0,1323.11999511719,0.0,0.0,0.0389581173658371,0.876264572143555,8.21883106231689,0.0,0.0,0.0,0.0587199702858925,0.0,559.0,0.0323152802884579,1.0,0.0,5.96617937088013,0.0,0.159439206123352,39.5745086669922,0.0,0.0,4.00885057449341,0.0,0.0,0.0,1797.48583984375,0.00932861771434546,40.5504531860352,0.0,2.58945727348328,1884.0,0.0,0.0,53.8659400939941,0.0,1.67014670372009,0.151374712586403,0.0,1.0,61.153377532959,0.777872085571289,0.798663198947906,0.0,0.0,2083.26831054688,66.054069519043,0.0,2.0413646697998,0.402688026428223,5.0,0.0,0.245216801762581,2938.35815429688,5.75488758087158,0.0,5.78296089172363,0.0,3087.08203125,0.0,0.0,0.0,0.0,2934.80493164062,0.461538463830948,0.0,0.0,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,44.0,4.0,0.0,0.0,0.0,0.0,149.059997558594,5.0,1.98270320892334,0.0,0.0,1.68179285526276,0.0,0.0,0.0,0.0,1.0,0.696690320968628,3.96540641784668,2.0,2.0,6.484206199646,0.0,0.0,1.0,0.983476579189301,3.0,0.0,0.0,0.0,-0.835586965084076,0.0,20.1898708343506,0.0,0.859729170799255,0.0,2.62773132324219,0.0,0.0,12.6899080276489,5.23882532119751,0.0,-0.780903875827789,1.61584210395813,0.20412415266037,11.8160743713379,8.22649955749512,2.0,0.0,0.0,2.03703379631042,0.661163151264191,9.34150123596191,3.0,11.8183107376099,0.325235694646835,0.0,0.0,2.33739638328552,0.0833333358168602,7.31070518493652,4.0,0.0,0.0,0.0,0.0,0.0,5.62176132202148,0.0,0.0,0.0,23.2806129455566,3.29891395568848 -InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,5.77777767181396,64.0,0.589024305343628,0.0,1.0,3.27272725105286,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.16056346893311,0.0,0.0,602.030029296875,0.0,0.0,0.0320750139653683,0.461833924055099,5.13025808334351,0.0,0.0,0.0,0.0143443830311298,0.0,149.0,0.0,0.0,0.0,3.59393000602722,0.0,0.104700192809105,22.8472099304199,0.0,0.0,2.16240191459656,0.0,0.0,0.0,850.168762207031,0.0,16.7823848724365,0.0,1.51186549663544,296.0,0.0,0.0,21.6682224273682,0.0,0.900659799575806,0.102062076330185,0.0,1.0,25.370813369751,0.5,0.289362192153931,0.0,0.0,938.564208984375,24.3980274200439,0.0,2.60297131538391,0.150499880313873,6.0,0.0,0.0589255653321743,1197.02795410156,4.80735492706299,0.0,2.88449907302856,1.0,1200.06713867188,0.0,0.0,0.0,0.0,1026.28942871094,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,2.0,0.0,0.0,0.0,0.0,20.3099994659424,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.769048452377319,6.40992593765259,1.0,1.0,6.68071794509888,0.0,0.0,3.0,0.251544624567032,0.0,0.0,0.0,0.0,-0.114660739898682,0.0,10.5520420074463,0.0,-0.0649284422397614,0.0,0.846813380718231,1.0,0.0,6.66390228271484,1.88995587825775,1.0,0.0821291282773018,0.842932224273682,0.0,5.60498952865601,3.36791276931763,0.0,0.0,0.0,1.24959719181061,0.245234087109566,4.26497745513916,1.0,3.96710610389709,-0.018947271630168,0.0,0.0,1.35759699344635,0.0,3.45724487304688,5.0,0.0,0.0,0.0,0.0,0.0,2.22925329208374,0.0,0.0,0.0,12.0714282989502,0.95085734128952 -InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,5.02422142028809,60.0,0.440141081809998,0.0,1.0,3.70370364189148,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.18224716186523,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,7.83676099777222,0.0,0.0,328.040008544922,0.0,0.0,0.0240562614053488,0.4567950963974,4.07906436920166,0.0,0.0,0.0,0.0611544251441956,0.0,155.0,0.0,1.0,0.0,3.02866840362549,0.0,0.0340206921100616,23.0361614227295,0.0,0.0,1.7232232093811,0.0,0.0,0.0,647.093994140625,0.0,16.2801055908203,0.0,1.14091062545776,266.0,0.0,0.0,23.3384037017822,0.0,0.62962019443512,0.0680413842201233,0.0,0.0,21.4486885070801,0.0,0.338086396455765,0.0,0.0,709.633483886719,15.8997507095337,0.0,1.27788615226746,0.0813190042972565,5.0,0.0,0.184195280075073,898.19140625,4.70043992996216,0.0,1.70914804935455,0.0,783.669677734375,0.0,0.0,0.0,0.0,507.055877685547,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.791705548763275,2.33481526374817,1.0,1.0,7.61591911315918,0.0,0.0,2.0,0.397545427083969,0.0,0.0,0.0,0.0,-0.165969803929329,0.0,9.84493541717529,0.0,-0.149943381547928,0.0,1.09929239749908,0.0,0.0,6.09222412109375,1.64910209178925,1.0,0.153265193104744,0.613013684749603,0.0,5.62678480148315,2.01554727554321,1.0,0.0,0.0,0.746724545955658,0.117851130664349,3.72395634651184,1.0,2.54828882217407,-0.0542883723974228,0.0,0.0,0.744565606117249,0.0,2.70435452461243,3.0,0.0,0.0,0.0,0.0,0.0,2.00735235214233,0.0,0.0,0.0,11.0769233703613,1.305624127388 -InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,4.296875,56.0,0.250682771205902,0.0,3.0,2.25,0.5,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.721124768257141,0.0,0.0,0.0,0.0,0.0,6.59691476821899,0.0,0.0,493.059997558594,0.0288675129413605,0.0,0.0621898733079433,0.274059772491455,3.43890500068665,1.0,0.0,0.0,0.0674257501959801,0.0,109.0,0.0,0.0,0.0,2.29596590995789,0.0,0.0653902590274811,15.4033708572388,0.0,0.0,1.54469537734985,0.0,0.0,0.0962250456213951,459.26708984375,0.0,14.4361352920532,0.0,0.978368282318115,193.0,0.0,0.0,19.4878330230713,0.0,0.458048462867737,0.219821989536285,0.0,1.0,18.183126449585,0.0,0.147138029336929,0.0,0.0,516.851135253906,16.5980396270752,0.0,0.908560276031494,0.0412522330880165,0.0,0.0,0.322104275226593,682.207336425781,4.58496236801147,0.0,1.15470051765442,0.0,559.824462890625,0.0,0.0,0.0,0.0,384.848175048828,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,1.0,0.0,0.0,0.0,0.0,83.870002746582,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.833278834819794,1.31037068367004,0.0,0.0,2.94168281555176,0.0,0.0,6.0,0.329452127218246,0.0,0.0,0.0,0.0,-0.152269244194031,0.0,9.13782787322998,0.0,-0.0802217423915863,0.0,0.84120112657547,2.0,0.0,5.66390228271484,1.94407677650452,0.0,0.165720090270042,0.610594511032104,0.0,4.91503524780273,2.91585254669189,0.0,0.0,0.0,0.77232825756073,0.287863373756409,3.71449995040894,2.0,3.52169752120972,-0.0880926698446274,0.0,0.0,0.638434052467346,0.0,2.96512889862061,0.0,0.0,0.0,0.0,0.0,0.0,1.96538686752319,0.0,0.0,0.0,10.0833330154419,0.977339208126068 -InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,5.02422142028809,62.0,0.833333313465118,,0.0,3.0,0.0,,,1.0,0.0,0.0,,0.0,0.0,,,0.0,0.5,,0.0,0.0,0.0,,0.0,,7.27350282669067,0.0,0.0,469.010009765625,0.0,,0.0641500279307365,0.16666667163372,4.32136726379395,1.0,,0.0,0.0320750139653683,,174.0,0.0,0.0,0.0,2.85705089569092,0.0,0.0,13.3599882125854,0.0,0.0,1.83625328540802,0.0,,0.0,739.75537109375,0.0,14.3323707580566,0.0,1.20963907241821,264.0,,0.0,17.6647415161133,,0.78468644618988,0.20412415266037,,0.0,14.664740562439,0.0,0.286372244358063,0.0,0.0,814.43408203125,10.3323707580566,0.0,0.0,0.160375073552132,12.0,,0.144337564706802,995.543273925781,4.70043992996216,,0.0,0.0,833.965148925781,,0.0,,0.0,588.9658203125,0.5,0.0,,,0.0,0.0,0.0,,0.0,0.0,14.0,0.0,,0.0,,,12.0299997329712,2.0,0.0,,,0.0,,0.0,0.0,,0.0,0.838659644126892,13.9952611923218,0.0,0.0,8.07939052581787,,,0.0,0.0349450334906578,0.0,0.0,0.0,,-0.0157572962343693,,8.93287467956543,,-0.00495727034285665,0.0,0.40824830532074,0.0,,6.44948959350586,0.813052535057068,,0.00224458891898394,0.27578341960907,0.0,5.24377393722534,1.27903914451599,,,,0.359116762876511,0.0,4.11615657806396,,1.57908487319946,0.000875008758157492,,,0.364411175251007,0.0,3.31708836555481,10.0,,0.0,,,0.0,2.63299322128296,,,,9.55102062225342,1.23148417472839 -InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,7.2664361000061,114.0,1.97535037994385,0.0,0.0,4.5211181640625,0.0,0.0,1.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.06597971916199,0.0,0.0,0.0,3.10140132904053,0.0,0.16666667163372,0.0,12.0025844573975,0.0,0.0,982.070007324219,0.0,0.0,0.0470227859914303,0.895032346248627,6.57369041442871,0.0,0.0,0.0,0.0348516218364239,0.0,385.0,0.0432965308427811,2.0,0.0,5.12041521072388,0.0,0.329681694507599,28.7750473022461,2.0,0.0,3.36422657966614,0.0,0.0,0.0,1252.76318359375,0.0537914335727692,26.4063720703125,0.0,2.23994755744934,1064.0,0.0,0.0,44.1802024841309,0.0,1.30102252960205,0.185395404696465,0.0,0.0,40.0668334960938,0.5,0.637437582015991,0.0,0.0,1471.69982910156,41.258659362793,0.0,3.09901428222656,0.396878212690353,5.0,0.0,0.151623263955116,2098.84814453125,5.45943164825439,0.0,2.95115184783936,0.0,2240.36352539062,0.0,0.0,0.0,1.0,1944.37084960938,0.454545468091965,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,2.0,0.0,35.0,2.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.705787122249603,6.34884834289551,2.0,0.0,10.6419916152954,0.0,0.0,2.0,0.653690218925476,2.0,0.0,3.92956805229187,0.0,-0.525439500808716,0.0,16.3804683685303,0.0,0.308598518371582,0.0,2.93835973739624,1.0,0.0,10.2320175170898,4.7294659614563,0.0,-0.154609903693199,1.84633195400238,0.449778437614441,10.3380937576294,7.45267724990845,1.0,0.0,3.0,2.38298010826111,0.859116733074188,7.35629510879517,0.0,9.36271095275879,0.0988806784152985,0.0,0.0,2.44432497024536,0.19245009124279,5.85534620285034,7.0,0.0,0.0,0.0,0.0,0.0,4.32631683349609,0.0,0.0,0.0,18.3402652740479,2.51549935340881 -InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,11.9234399795532,156.0,2.85740089416504,0.0,1.0,7.77520656585693,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,9.3962516784668,0.0,1.19526600837708,0.0,1.5843665599823,0.0,2.51648926734924,0.0,16.8212966918945,0.0,0.0,1279.11999511719,0.0,0.0,0.0481125228106976,0.889720618724823,9.02097034454346,0.0,0.0,0.0,0.0817336365580559,0.0,762.0,0.0134987309575081,2.0,0.0,6.38787317276001,0.0,0.135352298617363,49.0001564025879,0.0,0.0,4.06935214996338,0.0,0.0,0.0,1589.17639160156,0.00449957698583603,39.6269454956055,0.0,2.53913331031799,2924.0,0.0,0.0,63.1279373168945,0.0,1.62229692935944,0.136082768440247,0.0,0.0,66.6871337890625,0.200000002980232,0.777594983577728,0.0,0.0,1839.18078613281,63.9287872314453,0.0,1.93160939216614,0.443226933479309,10.0,0.0,0.276854544878006,2525.96899414062,5.95419645309448,0.0,3.16729068756104,1.0,2651.53637695312,0.0,0.0,0.0,0.149071201682091,2416.46362304688,0.5,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,1.0,0.0,49.0,2.0,0.0,0.0,0.0,0.0,95.9700012207031,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.55581122636795,4.66856145858765,2.0,2.0,16.4123420715332,0.0,0.0,4.0,1.03641247749329,0.0,0.0,1.43458831310272,0.0,-0.550332844257355,0.0,23.3445701599121,0.0,0.0694577023386955,0.0,3.42946171760559,1.0,0.0,14.4337778091431,6.19452524185181,1.0,0.209552764892578,1.51725947856903,0.288675129413605,14.0560998916626,7.90492391586304,3.0,0.0,3.0,1.67334222793579,1.0053938627243,10.3176755905151,4.0,11.1113996505737,-0.626372039318085,0.0,0.0,1.86251759529114,0.144337564706802,7.77300024032593,6.0,0.0,0.0,0.0,0.0,0.0,6.14559459686279,0.0,0.0,0.0,27.24609375,3.8761990070343 -InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,9.1065092086792,92.0,1.44309151172638,0.0,4.0,5.05785131454468,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.83851957321167,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,12.944260597229,0.0,0.0,1301.05004882812,0.0,0.0,0.0240562614053488,0.503632485866547,7.25168132781982,0.0,0.0,0.0,0.0447789765894413,0.0,250.0,0.0,2.0,0.0,4.7013840675354,0.0,0.0882295519113541,29.98166847229,0.0,0.0,3.31982350349426,0.0,0.0,0.0,1321.29565429688,0.0,23.4468479156494,0.0,2.22554612159729,777.0,0.0,0.0,30.7475833892822,0.0,1.53277182579041,0.0680413842201233,0.0,1.0,37.5338325500488,0.412740916013718,0.855477392673492,0.0,0.0,1494.05212402344,38.8378868103027,0.0,4.80700492858887,0.431746631860733,4.0,0.0,0.135508760809898,1992.24499511719,5.32192802429199,0.0,3.88363003730774,2.0,2230.36181640625,0.0,0.0,0.0,0.0,2142.54907226562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,3.0,0.0,0.0,0.0,0.0,52.9000015258789,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.759106457233429,6.41050004959106,2.0,2.0,12.629186630249,0.0,0.0,4.0,0.409995883703232,0.0,0.0,0.0,0.0,-0.245332449674606,0.0,15.1209554672241,0.0,0.0765572935342789,0.0,1.22447776794434,0.0,0.0,9.54444217681885,2.72371745109558,1.0,-0.0837278589606285,1.15082085132599,0.0,7.86549377441406,4.30002307891846,0.0,0.0,0.0,1.68115019798279,0.252697080373764,6.23383712768555,1.0,6.31482791900635,0.0726971924304962,0.0,0.0,2.12728905677795,0.0,4.74863576889038,3.0,0.0,0.0,0.0,0.0,0.0,3.86135578155518,0.0,0.0,0.0,18.0499992370605,2.59209585189819 -InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,7.71349859237671,112.0,1.50770425796509,0.0,4.0,5.86419773101807,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.26617860794067,0.0,0.0,0.0,1.05421149730682,0.0,0.0,0.0,15.2253408432007,0.0,0.0,2674.02001953125,0.0,0.0,0.0582068078219891,2.23130679130554,8.71005249023438,0.0,0.0,0.0,0.11590538173914,0.0,437.0,0.25,2.0,0.0,8.23207950592041,0.0,0.25,23.1344566345215,1.0,0.0,4.46923065185547,0.0,0.0,0.0,1496.17565917969,0.0833333358168602,24.1627388000488,0.0,3.48198366165161,1212.0,0.0,1.0,34.8269233703613,0.0,2.00089740753174,0.151374712586403,0.0,1.0,31.2182064056396,2.28930640220642,1.47243213653564,0.0,0.0,1686.07958984375,27.4982776641846,0.0,9.43001556396484,0.670631468296051,4.0,0.0,0.284787505865097,2265.7607421875,5.45943164825439,0.0,6.22988271713257,3.0,2097.32397460938,0.0,0.0,0.0,1.95061111450195,1786.96923828125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,30.0,6.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.743933439254761,8.41708183288574,0.0,0.0,12.8862371444702,0.0,0.0,9.0,0.264223396778107,0.0,0.0,1.89226973056793,0.0,-0.130347147583961,0.0,16.3280620574951,0.0,-0.121629260480404,0.0,2.78463673591614,3.0,0.0,10.2362022399902,3.62196135520935,0.0,0.126548826694489,2.30519413948059,0.288675129413605,10.4437265396118,5.3214430809021,1.0,0.0,0.0,3.06555581092834,0.433012694120407,6.8190450668335,0.0,5.6287989616394,0.00228667072951794,0.0,0.0,2.87281560897827,0.144337564706802,5.80455541610718,4.0,0.0,0.0,0.0,0.0,0.0,3.79928302764893,0.0,0.0,0.0,18.3402652740479,2.91221451759338 -InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,6.07438039779663,76.0,0.875172734260559,0.0,1.0,4.81663513183594,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.944940805435181,0.0,0.0,0.0,10.3901281356812,0.0,0.0,849.070007324219,0.0,0.0,0.020833333954215,1.04173386096954,5.5685772895813,4.0,0.0,0.0,0.0433563962578773,0.0,214.0,0.125,0.0,0.0,4.39143514633179,0.0,0.0,25.8726825714111,1.0,0.968096256256104,2.19350671768188,0.0,0.0,0.0,965.335815429688,0.0,19.7797756195068,0.0,1.47768831253052,456.0,0.0,0.0,30.235387802124,0.0,0.838843941688538,0.0680413842201233,0.0,0.0,26.4238719940186,0.595275402069092,0.592630088329315,0.0,0.0,1074.71862792969,28.9024486541748,0.0,1.76032793521881,0.202830567955971,0.0,0.0,0.164266422390938,1408.24291992188,5.0,0.0,2.13413596153259,0.0,1277.3681640625,0.0,1.0,0.0,1.56827390193939,1132.23889160156,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,20.0,3.0,0.0,0.0,0.0,0.0,84.2699966430664,0.0,4.0612621307373,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.893857419490814,0.142857149243355,0.0,1.0,1.63976919651031,0.0,0.0,4.0,0.453916877508163,0.0,0.0,0.816496610641479,0.0,-0.367327481508255,0.0,12.1817979812622,0.0,0.345910608768463,0.0,1.90403020381927,2.0,0.0,7.46465682983398,2.39749026298523,1.0,-0.34142929315567,0.906518399715424,0.25,7.05489540100098,3.52449893951416,0.0,0.0,0.0,1.14153695106506,0.0,4.63336229324341,0.0,3.75694727897644,0.174907580018044,0.0,0.0,1.02706205844879,0.0,3.63458013534546,0.0,0.0,0.0,0.0,0.0,0.0,2.39183592796326,0.0,0.0,0.0,14.0625,1.90850913524628 -InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,8.31999969482422,56.0,0.426776707172394,1.0,5.0,7.03999996185303,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.3679056167603,0.0,0.0,842.059997558594,0.0,0.0,0.0,2.19089031219482,10.1785268783569,0.0,0.0,0.0,0.0,0.0,180.0,0.335410207509995,0.0,0.0,10.1363344192505,0.0,0.0,39.5826110839844,0.0,0.0,7.97686815261841,0.0,0.0,0.0,974.154479980469,0.0,35.3139381408691,0.0,6.64284229278564,356.0,0.0,0.0,42.5378799438477,0.0,4.66457080841064,0.0,0.0,0.0,35.5415649414062,0.381571412086487,3.33097386360168,0.0,0.0,1006.76617431641,32.2320251464844,0.0,3.74262523651123,2.44410824775696,0.0,0.0,0.0,1127.88452148438,4.80735492706299,0.0,0.0,0.0,1077.31469726562,0.0,0.0,0.0,0.0,950.176452636719,0.444444447755814,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,15.0,3.0,0.0,0.0,0.0,0.0,110.959999084473,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.867984473705292,2.70865225791931,0.0,0.0,0.0,0.0,0.0,8.0,0.323851048946381,0.0,0.0,0.0,0.0,-0.247291162610054,0.0,10.8639612197876,0.0,0.179173097014427,0.0,0.926776707172394,0.0,0.0,6.6819806098938,1.43566012382507,0.0,-0.112907931208611,3.29203581809998,0.176776692271233,5.12132024765015,2.31066012382507,2.0,0.0,0.0,4.97582483291626,0.0,3.3409903049469,0.0,1.73299515247345,-0.0558276250958443,0.0,0.0,4.23374700546265,0.0,2.56066012382507,0.0,0.0,0.0,0.0,0.0,0.0,1.24371838569641,0.0,0.0,2.0,14.0,0.728553414344788 -InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,9.46745586395264,132.0,2.118647813797,0.0,1.0,6.26086950302124,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.44454526901245,0.0,0.200000002980232,0.0,1.81689918041229,0.0,0.0,0.0,16.5122680664062,0.0,0.0,2375.0400390625,0.0,0.0,0.0518340393900871,1.94124782085419,8.94314670562744,1.0,0.0,0.0,0.0936713963747025,0.0,538.0,0.223606795072556,5.0,0.0,7.67917585372925,0.0,0.211340844631195,28.268913269043,1.0,0.0,4.18027067184448,0.0,0.0,0.0,1784.17150878906,0.0559016987681389,28.5227279663086,0.0,2.80828523635864,1705.0,0.0,0.0,42.1005973815918,0.0,1.67344260215759,0.151374712586403,0.0,1.0,44.2630577087402,2.4500949382782,0.956637501716614,0.0,0.0,2045.17150878906,43.6504020690918,0.0,8.10866832733154,0.519754827022552,7.0,0.0,0.282404571771622,2818.32080078125,5.70043992996216,0.0,8.51844596862793,1.0,2852.98608398438,0.0,0.0,0.0,2.28942847251892,2658.35693359375,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,40.0,6.0,0.0,0.0,0.0,0.0,49.4099998474121,5.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.85377824306488,6.37440586090088,2.0,2.0,15.0729455947876,0.0,0.0,6.0,0.322954326868057,0.0,0.0,1.4898396730423,0.0,-0.165367648005486,0.0,19.4827632904053,0.0,-0.0327445641160011,0.0,3.02683663368225,0.0,0.0,12.1124105453491,4.82877683639526,0.0,0.110887348651886,2.01114583015442,0.288675129413605,11.911205291748,7.25403928756714,0.0,0.0,0.0,2.46924066543579,0.635670959949493,8.60481262207031,2.0,9.82612419128418,-0.0961226150393486,0.0,0.0,2.59573793411255,0.117851130664349,6.88243389129639,7.0,0.0,0.0,0.0,0.0,0.0,5.08890151977539,0.0,0.0,0.0,22.2908096313477,3.20279884338379 -InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,9.33333301544189,106.0,1.54020321369171,0.0,0.0,6.57439422607422,0.0,0.0,2.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.73671245574951,0.0,0.125,0.0,0.0,0.0,1.07456994056702,0.0,12.2241535186768,0.0,0.0,1059.06005859375,0.0,0.0,0.0555555559694767,0.465428918600082,6.50499582290649,0.0,0.0,0.0,0.0639632046222687,0.0,458.0,0.0,1.0,0.0,4.43130016326904,0.0,0.0,25.8178520202637,0.0,0.0,2.66047382354736,0.0,0.0,0.0,1154.24035644531,0.0,25.6572933197021,0.0,1.70881175994873,1221.0,0.0,0.0,35.0917282104492,0.0,1.01166152954102,0.16666667163372,0.0,0.0,31.6538467407227,0.0769230797886848,0.466844409704208,0.0,0.0,1284.85107421875,31.0374031066895,0.0,2.5582754611969,0.20211660861969,11.0,0.0,0.260110020637512,1644.35974121094,5.45943164825439,0.0,2.26892328262329,0.0,1527.96325683594,0.0,0.0,0.0,0.0,1334.82568359375,0.461538463830948,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,28.0,2.0,0.0,0.0,0.0,0.0,83.6399993896484,4.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.561480224132538,7.10457706451416,0.0,2.0,13.166036605835,0.0,0.0,1.0,0.545628249645233,0.0,0.0,0.0,0.0,-0.497649103403091,0.0,15.9493827819824,0.0,0.366854697465897,0.0,1.47839784622192,0.0,0.0,10.5628814697266,2.29958534240723,0.0,-0.153221637010574,0.624083042144775,0.0,9.36215782165527,3.61627101898193,2.0,0.0,0.0,0.76693993806839,0.0,6.84043979644775,0.0,4.28365278244019,0.0559629127383232,0.0,0.0,0.719523727893829,0.0,5.57426118850708,8.0,0.0,0.0,0.0,0.0,0.0,4.02635478973389,0.0,0.0,0.0,18.3402652740479,2.68086767196655 -InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,13.2366228103638,106.0,1.21033012866974,0.0,12.0,9.33333301544189,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32963848114014,0.0,1.18558597564697,0.0,0.0,0.0,2.21305155754089,0.0,14.8610677719116,0.0,0.0,2812.06005859375,0.0555555559694767,0.0,0.0817654132843018,0.434377789497375,9.37305450439453,0.0,0.0,0.0,0.0768247172236443,0.0,669.0,0.0,0.0,0.0,6.68467664718628,0.0,0.0723477751016617,28.6468143463135,0.0,0.0,4.4690318107605,0.0,0.0,0.0962250456213951,1141.31848144531,0.0,26.6567363739014,0.0,2.88983988761902,1888.0,0.0,0.0,33.7595710754395,0.0,1.71282732486725,0.248005643486977,0.0,0.0,34.8611717224121,0.0,0.997945070266724,0.0,0.0,1210.48791503906,28.5377655029297,0.0,2.17354345321655,0.587372779846191,0.0,0.0,0.302175432443619,1412.19299316406,5.58496236801147,0.0,0.3462053835392,14.0,1283.88391113281,0.0,0.0,0.0,0.0,1117.74987792969,0.5,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,28.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.650904417037964,15.9496774673462,1.0,1.0,9.08999061584473,0.0,0.0,3.0,0.743053436279297,0.0,0.0,0.0,0.0,-0.245461076498032,0.0,17.7862453460693,0.0,-0.271552234888077,0.0,1.08861255645752,4.0,0.0,11.55774974823,2.53502583503723,0.0,0.193350970745087,0.792209148406982,0.0,9.35451412200928,3.32755064964294,2.0,0.0,0.0,0.89466255903244,0.310875236988068,7.17444276809692,1.0,3.77308320999146,-0.0558077432215214,0.0,0.0,0.784355700016022,0.0,4.915123462677,0.0,0.0,0.0,0.0,0.0,0.0,3.22343325614929,0.0,0.0,0.0,22.0416660308838,1.98290681838989 -InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,7.69526624679565,90.0,1.25327742099762,1.0,2.0,4.79500532150269,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.6243352890015,0.0,0.0,1179.07995605469,0.0,0.0,0.0144337564706802,1.25119972229004,8.54900932312012,0.0,0.0,0.0,0.0267812851816416,0.0,263.0,0.111803397536278,0.0,0.0,6.87244129180908,0.0,0.0223606806248426,34.1815376281738,0.0,0.0,4.94086647033691,0.0,0.0,0.0,1015.37396240234,0.0,34.3502769470215,0.0,2.33266687393188,714.0,0.0,0.0,43.5255737304688,0.0,1.20343482494354,0.0680413842201233,0.0,1.0,40.5818176269531,1.49018824100494,0.83614456653595,0.0,0.0,1133.75158691406,37.3143653869629,0.0,3.64281344413757,0.445198744535446,2.0,0.0,0.155437618494034,1499.4052734375,5.24792766571045,0.0,3.75565123558044,0.0,1531.06286621094,0.0,0.0,0.0,0.0,1379.46630859375,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,28.0,5.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.89745569229126,0.814325273036957,1.0,0.0,3.68766331672668,0.0,0.0,5.0,0.630293905735016,2.0,0.0,0.0,0.0,-0.594588577747345,0.0,14.4662551879883,0.0,0.608582198619843,0.0,1.75290930271149,0.0,0.0,8.97400569915771,3.41257619857788,0.0,-0.537240862846375,2.28161263465881,0.176776692271233,7.73685073852539,4.89655876159668,3.0,0.0,0.0,2.32910418510437,0.0833333358168602,6.28090620040894,0.0,4.87741279602051,0.347196072340012,0.0,0.0,1.64248430728912,0.0,4.54519605636597,1.0,0.0,0.0,0.0,0.0,0.0,2.89340496063232,0.0,0.0,0.0,17.0526313781738,2.20523023605347 -InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,10.0957336425781,110.0,1.79787456989288,0.0,1.0,5.5,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.47991371154785,0.0,0.0,0.0,0.0,0.0,0.825481832027435,0.0,13.4061155319214,0.0,0.0,1343.05004882812,0.0,0.0,0.0555555559694767,0.475062340497971,7.13197898864746,0.0,0.0,0.0,0.072648748755455,0.0,411.0,0.0,3.0,0.0,4.82536888122559,0.0,0.0889378562569618,26.4578647613525,0.0,0.0,3.31057119369507,0.0,0.0,0.0,1334.69348144531,0.0,26.7122039794922,0.0,2.13542151451111,1234.0,0.0,0.0,34.2655754089355,0.0,1.35917091369629,0.16666667163372,0.0,0.0,38.7602233886719,0.355689316987991,0.665517926216125,0.0,0.0,1515.681640625,37.5345993041992,0.0,4.28682947158813,0.344294875860214,10.0,0.0,0.249296993017197,1997.73583984375,5.52356195449829,0.0,4.02949333190918,0.0,2086.00805664062,0.0,0.0,0.0,0.0,1840.04382324219,0.454545468091965,0.0,0.0,0.0,0.0,0.57235711812973,0.0,0.0,0.0,0.0,34.0,3.0,0.0,0.0,0.0,0.0,57.1199989318848,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.866226971149445,10.1172294616699,1.0,2.0,15.3845834732056,0.0,0.0,2.0,0.578891754150391,0.0,0.0,0.0,0.0,-0.294385731220245,0.0,16.6564903259277,0.0,-0.0486200042068958,0.0,1.07690334320068,0.0,0.0,11.16823387146,2.97524309158325,0.0,0.0168191213160753,1.01732325553894,0.0,9.1456241607666,4.52046394348145,3.0,0.0,0.0,1.24769401550293,0.337673097848892,7.71204233169556,1.0,6.08625745773315,0.157876223325729,0.0,0.0,1.31916546821594,0.0,5.96514940261841,8.0,0.0,0.0,0.0,0.0,0.0,4.72638130187988,0.0,0.0,0.0,19.3263893127441,2.80187892913818 -InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,7.55555534362793,84.0,1.38643383979797,1.0,2.0,4.89795923233032,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.5853700637817,0.0,0.0,919.080017089844,0.0,0.0,0.0144337564706802,1.08899080753326,8.03929996490479,0.0,0.0,0.0,0.0219913199543953,0.0,246.0,0.111803397536278,0.0,0.0,6.29980134963989,0.0,0.0,33.596019744873,0.0,0.0,4.40957260131836,0.0,0.0,0.0,857.450866699219,0.0,33.5159034729004,0.0,1.98976969718933,624.0,0.0,0.0,41.8570594787598,0.0,1.13548028469086,0.0680413842201233,0.0,0.0,37.747444152832,0.82765132188797,0.719065248966217,0.0,0.0,950.493347167969,34.4238166809082,0.0,2.711505651474,0.464937120676041,1.0,0.0,0.144337564706802,1238.54113769531,5.16992521286011,0.0,2.74012207984924,1.0,1234.77587890625,0.0,0.0,0.0,0.0,1109.45446777344,0.444444447755814,0.0,0.0,0.0,0.0,1.85314404964447,0.0,0.0,0.0,0.0,25.0,4.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.843222796916962,0.766309440135956,3.0,0.0,4.24583578109741,0.0,0.0,3.0,0.703675091266632,2.0,0.0,0.0,0.0,-0.591143727302551,0.0,13.5960121154785,0.0,0.528901278972626,0.0,1.5391491651535,0.0,0.0,8.56332206726074,2.90192127227783,0.0,-0.573728740215302,1.9523332118988,0.176776692271233,7.22399759292603,4.04285860061646,4.0,0.0,0.0,1.91710007190704,0.0,5.762855052948,0.0,4.09754276275635,0.481390625238419,0.0,0.0,1.33725345134735,0.0,4.08243799209595,1.0,0.0,0.0,0.0,0.0,0.0,2.90325617790222,0.0,0.0,0.0,16.0555553436279,2.05535864830017 -InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,8.59171581268311,50.0,0.449384272098541,0.0,5.0,9.91735553741455,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,8.78542327880859,0.0,0.0,868.039978027344,0.0,0.0,0.0,0.357052594423294,4.67400217056274,0.0,0.0,0.0,0.0,0.0,182.0,0.0,0.0,0.0,3.16958594322205,0.0,0.0,15.2689142227173,0.0,0.0,1.44579076766968,0.0,0.0,0.0,523.710693359375,0.0,13.8272018432617,0.0,0.800631642341614,326.0,0.0,0.0,15.5458631515503,0.0,0.400243699550629,0.0,0.0,1.0,12.8269233703613,0.512992799282074,0.178874224424362,0.0,0.0,512.449829101562,11.5224494934082,0.0,3.59689259529114,0.109655700623989,0.0,0.0,0.0,528.439453125,4.70043992996216,0.0,0.57235711812973,2.0,451.86328125,0.0,0.0,0.0,0.0,403.141906738281,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,3.0,0.0,0.0,0.0,0.0,45.060001373291,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,1.0,0.698651790618896,3.38654565811157,0.0,1.0,1.85053586959839,0.0,0.0,4.0,0.393509566783905,0.0,0.0,0.0,0.0,-0.335675239562988,0.0,10.1044483184814,0.0,0.228386446833611,0.0,0.696923434734344,0.0,0.0,6.16390228271484,0.696923434734344,0.0,-0.133871123194695,0.281341820955276,0.0,4.92570400238037,0.637136876583099,1.0,0.0,0.0,0.219351127743721,0.0,2.77887463569641,0.0,0.594861328601837,0.0970382541418076,0.0,0.0,0.134424358606339,0.0,1.74230861663818,0.0,0.0,0.0,0.0,0.0,0.0,1.17099392414093,0.0,0.0,0.0,13.0,0.555325210094452 -InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,8.16326522827148,76.0,1.35029375553131,0.0,4.0,5.01760005950928,0.0,0.0,2.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.65096366405487,0.0,0.890898704528809,0.0,0.0,0.0,0.868474066257477,0.0,9.12686347961426,0.0,0.0,689.070007324219,0.0,0.0,0.0240562614053488,0.242897748947144,5.05559730529785,1.0,0.0,0.0,0.0326073467731476,0.0,233.0,0.0,0.0,0.0,3.16002416610718,0.0,0.0294329449534416,21.592321395874,0.0,0.0,1.95212042331696,0.0,0.0,0.0,775.865539550781,0.0,19.9338550567627,0.0,1.23621702194214,556.0,0.0,0.0,24.9300384521484,0.0,0.820564091205597,0.0680413842201233,0.0,0.0,26.5386943817139,0.0,0.435204148292542,0.0,0.0,862.949523925781,23.7087574005127,0.0,0.0,0.221346363425255,6.0,0.0,0.135508760809898,1093.81860351562,5.08746290206909,0.0,0.0,0.0,1106.29382324219,0.0,0.0,0.0,0.0,916.787536621094,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,95.8600006103516,3.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.902887105941772,6.00548505783081,0.0,0.0,8.56995296478271,0.0,0.0,4.0,0.452524721622467,0.0,0.0,0.0,0.0,-0.139201119542122,0.0,12.6733617782593,0.0,-0.201133251190186,0.0,0.833333313465118,0.0,0.0,8.1850700378418,1.93999695777893,0.0,0.185668662190437,0.482632219791412,0.0,6.62176561355591,2.45438528060913,1.0,0.0,0.0,0.582626938819885,0.25,4.98015975952148,2.0,3.31736469268799,-0.107257477939129,0.0,0.0,0.633457720279694,0.0,3.63474225997925,3.0,0.0,0.0,0.0,0.0,0.0,3.00026297569275,0.0,0.0,0.0,15.0588235855103,2.12685418128967 -InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.55999994277954,52.0,0.679283082485199,0.0,0.0,1.24099719524384,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.88988161087036,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.95313692092896,0.0,0.0,234.029998779297,0.0883883461356163,0.0,0.248425260186195,0.723287105560303,4.46010112762451,1.0,0.0,0.0,0.27322855591774,0.0,87.0,0.0,0.0,0.0,4.12341165542603,0.0,0.0510310381650925,22.6154937744141,0.0,0.0,2.80100440979004,0.0,0.0,0.0962250456213951,866.390319824219,0.0,16.3417263031006,0.0,2.28867197036743,108.0,0.0,0.0,29.0266227722168,0.0,1.49891066551208,0.315641134977341,0.0,0.0,18.011510848999,0.0,0.654291927814484,0.0,0.0,995.009033203125,11.1755409240723,0.0,0.0,0.352175980806351,6.0,0.0,0.398271471261978,1327.99682617188,4.32192802429199,0.0,0.0,0.0,900.668579101562,0.0,0.0,1.0,0.0,452.048797607422,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,79.9300003051758,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.888860642910004,3.96540641784668,0.0,0.0,5.24148273468018,0.0,0.0,0.0,0.0788777470588684,0.0,0.0,0.0,0.0,-0.0670983344316483,0.0,6.97469139099121,0.0,0.0322421565651894,0.0,0.622008442878723,1.0,0.0,4.86017322540283,1.23289024829865,0.0,-0.00359984207898378,1.08230459690094,0.0,4.38119268417358,2.06390786170959,0.0,0.0,0.0,1.64560723304749,0.0833333358168602,3.47673320770264,0.0,2.40370297431946,-0.000906560278963298,0.0,0.0,1.70644152164459,0.0,3.03493571281433,4.0,0.0,0.0,0.0,0.0,0.0,2.23297476768494,0.0,0.0,1.0,6.69421482086182,1.11094164848328 -InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,3.79985380172729,116.0,2.62153148651123,0.0,2.0,1.27999997138977,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,7.55952644348145,0.0,1.0,0.0,13.964129447937,0.0,0.0,387.100006103516,0.0729166641831398,1.0,0.559097230434418,2.58697009086609,8.01819896697998,0.0,0.0,0.0,2.00970911979675,0.0,233.0,0.324377715587616,0.0,0.0,8.38204193115234,0.0,2.7034707069397,73.7276840209961,4.0,0.0,8.65906715393066,0.0,0.0,0.0833333358168602,2393.1748046875,1.04105067253113,41.0438079833984,0.0,6.34332323074341,552.0,0.0,0.0,78.3642349243164,0.0,4.55907297134399,0.599595069885254,0.0,0.0,150.923797607422,0.0,3.02201986312866,0.0,0.0,3104.47412109375,116.366928100586,0.0,0.0,1.58294546604156,2.0,0.0,2.0660080909729,5348.9775390625,5.24792766571045,0.0,0.0,1.0,5719.56689453125,0.0,0.0,0.0,0.0,3216.63842773438,0.428571432828903,0.0,0.0,0.0,2.38110160827637,0.5,0.0,0.0,3.0,0.0,48.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.686444163322449,0.333333343267441,0.0,2.0,3.61440801620483,0.0,0.0,2.0,0.576154470443726,0.0,0.0,2.28942847251892,0.0,-0.269755870103836,0.0,14.2151784896851,0.0,0.220078513026237,0.0,2.68506097793579,2.0,0.0,8.68641090393066,8.81329822540283,6.0,-0.249364987015724,9.08245372772217,0.291666656732559,9.24059295654297,15.4800176620483,2.0,0.0,0.0,15.621696472168,2.39035105705261,9.30235195159912,1.0,25.0794887542725,-0.13114607334137,0.0,0.0,24.7674980163574,0.869608223438263,7.27009391784668,0.0,0.0,0.0,0.0,0.0,0.0,5.66476678848267,0.0,0.0,0.0,13.9591836929321,4.1942982673645 -InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,9.87128162384033,146.0,2.05632495880127,0.0,2.0,6.25,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.65250492095947,0.0,1.42381393909454,0.0,0.0,0.0,1.40261256694794,0.0,15.5755205154419,0.117851130664349,0.0,1548.10998535156,0.0481125228106976,0.0,0.0662677958607674,1.03127980232239,9.08284759521484,1.0,0.0,0.0,0.0951468199491501,0.0,642.0,0.0361295826733112,1.0,0.0,6.9802942276001,0.20412415266037,0.120112083852291,40.2145195007324,0.0,0.0,4.45881652832031,0.0,0.0,0.144337564706802,1861.99328613281,0.0104297120124102,42.0518951416016,0.0,2.91389632225037,2166.0,0.0,0.0,54.3676795959473,0.0,1.62744808197021,0.234708055853844,0.0,0.0,56.9344596862793,0.25,0.923826634883881,0.0,0.0,2162.95556640625,64.0801010131836,0.0,1.63700199127197,0.474924474954605,8.0,0.0,0.405420333147049,2965.01293945312,5.80735492706299,0.0,3.20187377929688,1.0,2982.59912109375,0.0,0.0,0.0,0.0,2940.3896484375,0.5,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,41.0,2.0,0.0,0.0,0.0,0.0,144.960006713867,5.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.676092743873596,4.62235593795776,1.0,2.0,12.0524072647095,0.0,0.0,4.0,0.937405407428741,2.0,0.0,0.0,0.0,-0.605405449867249,0.0,20.3111896514893,0.0,0.329416751861572,0.0,2.81438660621643,1.0,0.0,13.2420206069946,4.5581202507019,0.0,-0.195908635854721,1.5876008272171,0.20412415266037,12.8817749023438,7.99364805221558,2.0,0.0,0.0,2.12308406829834,0.428855359554291,9.37035274505615,3.0,10.3198261260986,-0.171052351593971,0.0,0.0,2.16368913650513,0.0833333358168602,8.04379558563232,5.0,0.0,0.0,0.0,0.0,0.0,5.36668014526367,0.0,0.0,0.0,22.6800003051758,3.72085690498352 -InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,9.08734703063965,120.0,2.48788237571716,1.0,5.0,5.25,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.08755731582642,0.0,0.0,0.0,0.0,1.0,0.689297556877136,0.0,16.3997764587402,0.0,0.0,2257.10009765625,0.0527046285569668,0.0,0.115565717220306,1.51140880584717,11.0057945251465,2.0,0.0,0.0,0.192579939961433,0.0,479.0,0.111803397536278,0.0,0.0,8.6869421005249,0.0,0.110842280089855,40.7304763793945,1.0,0.0,6.5478982925415,0.0,0.0,0.0962250456213951,1402.91235351562,0.0,41.3741683959961,0.0,5.16771030426025,1417.0,0.0,0.0,54.9052658081055,0.0,2.78211879730225,0.259679704904556,0.0,1.0,53.6489486694336,0.651808023452759,1.99843728542328,0.0,0.0,1628.02722167969,55.4028015136719,0.0,3.82593703269958,1.25908553600311,0.0,0.0,0.4231236577034,2281.82055664062,5.58496236801147,0.0,3.81720590591431,2.0,2251.8583984375,0.0,0.0,0.0,0.0,2099.09521484375,0.461538463830948,0.0,0.0,0.0,0.0,1.47470700740814,0.0,0.0,0.0,0.0,36.0,4.0,0.0,0.0,0.0,0.0,,0.0,0.333333343267441,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.786815822124481,1.69931519031525,1.0,1.0,6.61022710800171,0.0,0.0,10.0,0.847825825214386,0.0,0.0,0.0,0.0,-0.593276083469391,0.0,17.7422771453857,0.0,0.409922629594803,0.0,2.07172155380249,4.0,0.0,11.4191637039185,3.9933443069458,0.0,-0.496214866638184,2.61995220184326,0.176776692271233,10.2508754730225,6.89803838729858,4.0,0.0,0.0,4.07311487197876,0.27578341960907,7.88268327713013,1.0,8.11601543426514,0.368841022253036,0.0,0.0,4.07837963104248,0.0,7.01139497756958,0.0,0.0,0.0,0.0,0.0,0.0,4.58843755722046,0.0,0.0,0.0,20.3136005401611,3.51067733764648 -InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,5.61224508285522,50.0,0.31856843829155,0.0,0.0,6.25,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.5,0.0,8.55198383331299,0.0,0.0,493.049987792969,0.0,0.0,0.0,1.64897918701172,4.66511678695679,0.0,0.0,0.0,0.0,0.0,135.0,0.353553384542465,0.0,0.0,4.09999752044678,0.0,0.0,20.3966674804688,1.0,0.0,2.37295699119568,0.0,0.0,0.0,637.70361328125,0.0,16.0557765960693,0.0,0.442390441894531,233.0,0.0,0.0,21.5552196502686,0.0,0.196669667959213,0.0,0.0,0.0,16.3555641174316,1.37001347541809,0.120067939162254,0.0,0.0,651.527893066406,12.0512313842773,0.0,1.43721640110016,0.0668714940547943,0.0,0.0,0.0,762.169738769531,4.58496236801147,0.0,0.961124539375305,0.0,582.986389160156,0.0,0.0,0.0,2.14913988113403,389.864227294922,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,12.0,4.0,0.0,0.0,0.0,0.0,79.4800033569336,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.882331848144531,0.0,1.0,1.0,0.333333343267441,0.0,0.0,2.0,0.290997445583344,0.0,0.0,1.0,0.0,-0.213393092155457,0.0,9.61288452148438,0.0,0.0626395270228386,0.0,1.49578189849854,0.0,0.0,5.51516723632812,1.94990611076355,0.0,0.0446662381291389,1.82388865947723,0.25,4.92341566085815,1.55556845664978,1.0,0.0,0.0,1.03849744796753,0.0,3.20450711250305,0.0,0.837906002998352,-0.0251282285898924,0.0,0.0,0.300362586975098,0.0,1.30997800827026,0.0,0.0,0.0,0.0,0.0,0.0,0.719861328601837,0.0,0.0,1.0,12.0,0.615999102592468 -InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,4.59183692932129,92.0,1.39471399784088,0.0,1.0,2.55999994277954,0.5,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.25,0.0,1.35923540592194,0.0,0.0,0.0,11.1535177230835,0.0,0.0,953.070007324219,0.102062076330185,0.0,0.15416607260704,1.85454320907593,6.18499040603638,1.0,0.0,0.0,0.249434188008308,0.0,222.0,0.25,0.0,0.0,6.10947704315186,0.0,0.507212281227112,26.1166439056396,0.0,0.0,3.87813925743103,0.0,0.0,0.196418553590775,1264.86157226562,0.136930644512177,23.6932239532471,0.0,2.48185706138611,499.0,0.0,1.0,39.5535697937012,0.0,1.46216881275177,0.408030122518539,0.0,2.0,37.7505989074707,1.5,0.949123322963715,0.0,0.0,1500.99938964844,34.6328277587891,0.0,0.781589925289154,0.514373302459717,0.0,0.0,0.725299835205078,2182.4951171875,5.08746290206909,0.0,4.05589056015015,0.0,1793.2412109375,0.0,0.0,0.0,2.45915269851685,1524.88513183594,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,25.0,4.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,1.20855021476746,0.0,0.0,0.0,0.0,1.0,0.971484005451202,0.0,1.0,3.0,1.70914804935455,0.0,0.0,5.0,0.409628808498383,0.0,0.0,0.16666667163372,0.0,-0.317817628383636,0.0,12.7925291061401,0.0,0.284503877162933,0.0,2.45199537277222,1.0,0.0,7.80354881286621,4.23862504959106,0.0,-0.255518347024918,2.73846316337585,0.288675129413605,8.26281833648682,6.03250598907471,0.0,0.0,0.0,2.89687371253967,0.767368495464325,6.1475887298584,1.0,7.43967914581299,0.0617328770458698,0.0,0.0,2.95561647415161,0.144337564706802,4.90226936340332,0.0,0.0,0.0,0.0,0.0,0.0,3.14830327033997,0.0,0.0,0.0,13.4320983886719,2.09258341789246 -InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,1.33333337306976,12.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,2.78045749664307,0.0,0.0,3.03999996185303,0.0,0.0,0.0,0.0,1.60356748104095,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.327326834201813,0.0,0.0,49.5814971923828,0.0,0.0,0.0,0.0,0.0,0.0,88.1253967285156,0.0,26.5859260559082,0.0,0.0,9.0,0.0,0.0,5.32340717315674,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.4881134033203,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.2679405212402,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,57.2000007629395,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.193335801362991,0.0,0.0,0.0,0.0,-0.145001843571663,0.0,3.5773503780365,0.0,0.0483339503407478,0.0,0.577350258827209,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0 -InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,7.51300716400146,104.0,1.5655118227005,0.0,1.0,5.0,0.25,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.64039134979248,0.0,1.44224953651428,0.0,1.70639371871948,0.0,0.0,0.0,12.9665775299072,0.0,0.0,1344.06994628906,0.0,0.0,0.020833333954215,1.80359256267548,6.81359148025513,1.0,0.0,0.0,0.0394672341644764,0.0,279.0,0.25,1.0,0.0,6.10735082626343,0.0,0.303791433572769,25.1778411865234,0.0,0.0,3.35925102233887,0.0,0.0,0.0,1244.02990722656,0.0833333358168602,23.878604888916,0.0,1.82914900779724,860.0,0.0,1.0,35.206787109375,0.0,1.37451136112213,0.0555555559694767,0.0,0.0,37.5400085449219,2.01734018325806,0.86203408241272,0.0,0.0,1439.55334472656,40.3938865661621,0.0,3.86907005310059,0.395332753658295,5.0,0.0,0.131211519241333,2030.50219726562,5.39231729507446,0.0,6.42411088943481,2.0,2112.72265625,0.0,0.0,0.0,2.23528242111206,1962.6748046875,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,33.0,5.0,0.0,0.0,0.0,0.0,80.3099975585938,4.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.797964692115784,0.814325273036957,0.0,0.0,6.73137187957764,0.0,0.0,5.0,0.174059242010117,0.0,0.0,0.987950623035431,0.0,-0.00600162800401449,0.0,16.3698787689209,0.0,-0.068744421005249,0.0,2.87395310401917,1.0,0.0,9.57360458374023,4.61527395248413,0.0,-0.0349917598068714,2.04905915260315,0.288675129413605,9.7630729675293,5.68533277511597,0.0,0.0,0.0,2.01285099983215,0.816289365291595,6.52206563949585,4.0,8.55862236022949,0.0696978643536568,0.0,0.0,2.40606212615967,0.144337564706802,4.64146614074707,2.0,0.0,0.0,0.0,0.0,0.0,4.10508346557617,0.0,0.0,0.0,19.0476188659668,3.448486328125 -InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,6.07438039779663,76.0,0.777895987033844,1.0,1.0,3.76923084259033,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.57235711812973,0.0,12.3805389404297,0.0,0.0,601.099975585938,0.079056940972805,0.0,0.120451420545578,2.52608823776245,9.28397274017334,1.0,0.0,0.0,0.159559890627861,0.0,220.0,0.335410207509995,0.0,0.0,10.0856027603149,0.0,0.0395284704864025,43.8515243530273,0.0,0.0,8.24663734436035,0.0,0.0,0.0962250456213951,1121.36865234375,0.0,40.168758392334,0.0,4.28214693069458,471.0,0.0,0.0,56.9230194091797,0.0,2.86309313774109,0.232307806611061,0.0,1.0,42.0769119262695,0.436790227890015,2.40738558769226,0.0,0.0,1267.97473144531,33.4333229064941,0.0,0.696238338947296,1.74768614768982,0.0,0.0,0.300349175930023,1659.59936523438,5.0,0.0,1.22054314613342,0.0,1393.51989746094,0.0,0.0,0.0,0.0,1041.43579101562,0.444444447755814,0.0,0.0,0.0,0.0,0.650697648525238,0.0,0.0,0.0,0.0,21.0,3.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.76536762714386,0.0,0.0,1.0,0.816496610641479,0.0,0.0,0.0,0.716129004955292,0.0,0.0,0.0,0.0,-0.558658480644226,0.0,12.1817979812622,0.0,0.404795527458191,0.0,1.53326976299286,1.0,0.0,7.54215383529663,3.23994326591492,0.0,-0.377963572740555,4.84628915786743,0.176776692271233,6.53948402404785,3.72170567512512,3.0,0.0,0.0,4.73431158065796,0.117851130664349,5.5490779876709,1.0,2.95650362968445,0.273106426000595,0.0,0.0,2.88943338394165,0.0,3.34803152084351,0.0,0.0,0.0,0.0,0.0,0.0,2.1934506893158,0.0,0.0,2.0,14.0625,1.46130645275116 -InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,4.13265323638916,50.0,0.336787670850754,0.0,0.0,2.21453285217285,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.6258978843689,0.0,0.0,374.029998779297,0.0,0.0,0.0240562614053488,0.210300281643867,3.25145387649536,0.0,0.0,0.0,0.0335307456552982,0.0,101.0,0.0,0.0,0.0,2.10788059234619,0.0,0.0196418557316065,12.9089260101318,0.0,0.0,1.44064462184906,0.0,0.0,0.0,510.352600097656,0.0,12.494553565979,0.0,0.8184415102005,154.0,0.0,0.0,15.660737991333,0.0,0.483134061098099,0.0680413842201233,0.0,0.0,16.214204788208,0.16666667163372,0.205387279391289,0.0,0.0,557.997375488281,10.7710237503052,0.0,1.66881787776947,0.0588427148759365,6.0,0.0,0.164266422390938,707.550170898438,4.45943164825439,0.0,1.91031968593597,0.0,633.414123535156,0.0,0.0,0.0,0.0,351.588073730469,0.5,1.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,14.0,2.0,0.0,0.0,0.0,0.0,44.4799995422363,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.781935453414917,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.322332561016083,0.0,0.0,0.0,0.0,-0.169906988739967,0.0,8.26758480072021,0.0,-0.0237864553928375,0.0,0.606493055820465,0.0,0.0,5.27438688278198,1.51372230052948,0.0,-0.00238554505631328,0.428021252155304,0.0,4.23293828964233,1.93947446346283,2.0,0.0,0.0,0.453245371580124,0.117851130664349,3.57280492782593,0.0,2.29637384414673,0.0848810449242592,0.0,0.0,0.409003227949142,0.0,2.45243382453918,3.0,0.0,0.0,0.0,0.0,0.0,1.80933880805969,0.0,0.0,0.0,9.09090900421143,0.996030151844025 -InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,3.20000004768372,20.0,0.0,0.0,2.0,3.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.908560276031494,0.0,0.0,0.0,0.0,0.0,3.33320450782776,0.0,0.0,139.029998779297,0.0,0.0,0.0,0.129099443554878,1.707151055336,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,1.01897192001343,0.0,0.0,8.32340717315674,0.0,0.0,0.421498209238052,0.0,0.0,0.0,140.110855102539,0.0,5.99627590179443,0.0,0.0577350258827209,31.0,0.0,0.0,6.32836771011353,0.0,0.0,0.0,0.0,0.0,6.21312189102173,0.0,0.0,0.0,0.0,130.602203369141,1.77446901798248,0.0,0.0,0.0,0.0,0.0,0.0,119.19588470459,3.58496260643005,0.0,0.0,1.0,72.5615386962891,0.0,0.0,0.0,0.0,14.5547018051147,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,60.689998626709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.770256698131561,0.5,0.0,0.0,2.0,0.0,0.0,2.0,0.285273432731628,0.0,0.0,0.0,0.0,-0.0475455746054649,0.0,4.99156379699707,0.0,-0.142636716365814,0.0,0.288675129413605,1.0,0.0,2.80806040763855,0.577350258827209,0.0,0.0,0.115470051765442,0.0,1.92166829109192,0.288675129413605,0.0,0.0,0.0,0.0258198883384466,0.0,1.39384686946869,0.0,0.0,0.0475455746054649,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0 -InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,4.48148155212402,64.0,0.93403172492981,0.0,0.0,2.47933888435364,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.83004570007324,0.0,0.0,373.010009765625,0.0,0.0,0.0598527938127518,0.355648905038834,4.54899740219116,0.0,0.0,0.0,0.0614234358072281,0.0,153.0,0.0,2.0,0.0,3.31280851364136,0.0,0.0277777779847383,20.7127532958984,0.0,0.0,2.166836977005,0.0,0.0,0.0,839.405395507812,0.0,15.9517374038696,0.0,1.48893344402313,246.0,0.0,0.0,21.9034748077393,0.0,0.984832167625427,0.185395404696465,0.0,0.0,19.9034748077393,0.0,0.444089740514755,0.0,0.0,944.616516113281,15.9034748077393,0.0,0.0,0.233293190598488,10.0,0.0,0.190371423959732,1209.32849121094,4.70043992996216,0.0,0.0,0.0,1067.81201171875,0.0,0.0,0.0,0.0,752.191955566406,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.727210640907288,12.5845041275024,0.0,0.0,11.6507186889648,0.0,0.0,0.0,0.0253396593034267,0.0,0.0,0.0,0.0,-0.00823045987635851,0.0,9.09601211547852,0.0,-0.00412112940102816,0.0,0.622008442878723,0.0,0.0,6.36017322540283,1.29197371006012,1.0,-0.000300812884233892,0.582054376602173,0.0,5.42994737625122,1.99603021144867,0.0,0.0,0.0,0.747986555099487,0.0833333358168602,4.29345321655273,0.0,2.63352584838867,-1.72765703609912e-05,0.0,0.0,0.831622838973999,0.0,3.51475310325623,9.0,0.0,0.0,0.0,0.0,0.0,2.78210639953613,0.0,0.0,0.0,9.55102062225342,1.44117164611816 -InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,2.72222232818604,42.0,0.0680413842201233,1.0,2.0,1.70414197444916,0.5,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.25813055038452,0.0,0.0,289.040008544922,0.0,0.0,0.0612372420728207,0.717130899429321,4.15748739242554,0.0,0.0,0.0,0.197474494576454,0.0,67.0,0.0,0.0,0.0,3.81346583366394,0.0,0.237170830368996,21.9754829406738,0.0,0.0,2.96736240386963,0.0,0.0,0.0,763.342895507812,0.0,15.0064668655396,0.0,1.64274454116821,84.0,0.0,0.0,24.8281326293945,0.0,1.30242133140564,0.0680413842201233,0.0,2.0,20.6834526062012,0.25,0.48155152797699,0.0,0.0,827.174255371094,6.11346435546875,0.0,1.68179285526276,0.0750000029802322,0.0,0.0,0.20412415266037,1028.15576171875,4.16992521286011,0.0,0.70710676908493,0.0,775.884399414062,0.0,0.0,0.0,0.0,266.856079101562,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.490951001644135,0.5,0.0,1.0,1.0,0.0,0.0,0.0,0.190474957227707,0.0,0.0,0.0,0.0,-0.196756392717361,0.0,6.85337114334106,0.0,0.204911604523659,0.0,0.760079681873322,0.0,0.0,4.19837713241577,1.47827804088593,0.0,-0.139732643961906,1.64162218570709,0.0,3.87279200553894,1.55802857875824,0.0,0.0,0.0,1.45725953578949,0.16666667163372,2.86036610603333,0.0,2.07593297958374,0.0392120629549026,0.0,0.0,2.01772618293762,0.0,1.81676292419434,0.0,0.0,0.0,0.0,0.0,0.0,1.33160018920898,0.0,0.0,1.0,7.11111116409302,0.504473328590393 -InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,13.9212312698364,164.0,3.40835618972778,0.0,0.0,8.56123638153076,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,10.4581613540649,0.0,0.0,0.0,0.0,0.0,0.650697648525238,0.0,18.1510906219482,0.0,0.0,2308.07006835938,0.0,0.0,0.087630569934845,0.953950762748718,10.348219871521,0.0,0.0,0.0,0.0678500458598137,0.0,941.0,0.0,2.0,0.0,7.60285806655884,0.0,0.144641861319542,39.4619522094727,2.0,0.0,4.87599515914917,0.0,0.0,0.0,1943.15148925781,0.0,38.6543998718262,0.0,3.37387704849243,3560.0,0.0,0.0,54.977783203125,0.0,2.0341055393219,0.268728733062744,0.0,0.0,55.2004165649414,0.5,1.02680778503418,0.0,0.0,2234.08203125,59.1391677856445,0.0,3.71375250816345,0.661011695861816,16.0,0.0,0.286244958639145,2992.16235351562,6.04439401626587,0.0,4.67043685913086,1.0,3115.00561523438,0.0,1.0,0.0,0.0,2985.16015625,0.5,0.0,0.0,0.0,0.0,0.400594353675842,0.0,0.0,0.0,0.0,49.0,2.0,0.0,0.0,0.0,0.0,68.5500030517578,5.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.870295226573944,17.0665702819824,1.0,1.0,27.529483795166,0.0,0.0,2.0,0.85607236623764,0.0,0.0,0.0,0.0,-0.534995079040527,0.0,23.7943172454834,0.0,0.110706396400928,0.0,2.20076751708984,4.0,0.0,15.8674125671387,4.16750335693359,0.0,0.0960428789258003,1.62817847728729,0.0,14.1454849243164,7.20991086959839,3.0,0.0,2.0,2.15611481666565,0.328567415475845,10.747706413269,1.0,8.89297485351562,-0.163972795009613,0.0,0.0,2.15424823760986,0.0,9.33768463134766,13.0,0.0,0.0,0.0,0.0,0.0,6.92393779754639,0.0,0.0,0.0,27.5853061676025,4.2248272895813 -InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,8.90909099578857,116.0,1.97881758213043,0.0,5.0,5.23497915267944,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.63399767875671,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.7845706939697,0.0,0.0,1610.0400390625,0.144337564706802,0.0,0.124402515590191,0.646476864814758,8.43790149688721,0.0,0.0,0.0,0.143401682376862,0.0,446.0,0.0,1.0,0.0,6.37643671035767,0.0,0.063900962471962,32.2071990966797,0.0,0.0,4.52580499649048,0.0,0.0,0.144337564706802,1568.93249511719,0.0,28.1147556304932,0.0,3.17376780509949,1237.0,0.0,0.0,39.2013206481934,0.0,1.91517984867096,0.268728733062744,0.0,1.0,36.3954162597656,0.0,1.04157376289368,0.0,0.0,1792.39013671875,33.9416809082031,0.0,0.0,0.609499275684357,11.0,0.0,0.321465760469437,2364.8056640625,5.52356195449829,0.0,0.0,5.0,2204.17333984375,0.0,0.0,0.0,0.0,2097.15576171875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,35.8300018310547,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.682839632034302,19.9065036773682,0.0,1.0,18.7114505767822,0.0,0.0,1.0,0.228339523077011,0.0,0.0,0.0,0.0,-0.20555467903614,0.0,16.0707035064697,0.0,0.16498389840126,0.0,1.23537516593933,1.0,0.0,11.2203464508057,2.61323666572571,1.0,-0.0706994757056236,1.20494639873505,0.0,9.78701305389404,3.92775464057922,0.0,0.0,0.0,1.55750012397766,0.164266422390938,7.90702104568481,0.0,5.35637760162354,-0.00650440948083997,0.0,0.0,1.7655074596405,0.0,6.34805154800415,9.0,0.0,0.0,0.0,0.0,0.0,4.84985828399658,0.0,0.0,0.0,17.8111991882324,2.9264874458313 -InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,9.24038028717041,156.0,2.57428812980652,0.0,1.0,5.43751811981201,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.16666667163372,8.04298305511475,0.0,0.0,0.0,3.97282028198242,0.0,0.5,0.0,17.1422424316406,0.512891709804535,0.0,1997.06005859375,0.407229274511337,0.0,0.550671100616455,1.81872248649597,9.66043758392334,0.0,0.0,0.16666667163372,0.586182355880737,0.0,719.0,0.180165395140648,4.0,0.0,8.30781841278076,0.547409534454346,0.374760419130325,42.767822265625,2.0,0.0,5.83561897277832,0.0,0.0,0.496193736791611,1846.8603515625,0.105062037706375,35.6933670043945,0.0,3.5653920173645,2490.0,0.0,1.0,55.925708770752,0.0,2.39987826347351,1.07641398906708,0.0,0.0,61.0287780761719,0.595275402069092,1.27447426319122,0.0,0.0,2190.77783203125,48.9697494506836,0.0,4.61173677444458,0.664167106151581,10.0,0.0,1.38176369667053,2904.3125,5.85798120498657,0.0,5.86913633346558,0.0,2876.21630859375,0.0,0.0,0.0,1.72840261459351,2563.14892578125,0.466666668653488,0.0,0.0,0.0,0.25,0.0,0.0,0.0,2.0,0.0,44.0,3.0,0.0,0.0,0.0,0.0,26.2999992370605,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.731927752494812,11.7522029876709,1.0,2.0,18.6765785217285,0.0,0.0,5.0,0.583863437175751,0.0,0.0,2.50240516662598,0.0,-0.341768890619278,0.0,21.3969764709473,0.0,0.0362757034599781,0.0,3.59247779846191,2.0,0.0,13.5307292938232,6.52909851074219,1.0,0.0457729212939739,3.09238886833191,0.455341815948486,13.6230974197388,7.91972541809082,1.0,0.0,3.0,3.23703503608704,1.13732385635376,10.4508361816406,1.0,10.0690298080444,0.0524527989327908,0.0,0.0,3.61398553848267,0.340206921100616,7.5930643081665,8.0,0.0,0.0,0.0,0.0,0.0,5.90348052978516,0.0,0.0,0.0,23.6586894989014,3.8605170249939 -InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,4.47258996963501,78.0,1.60719788074493,0.0,0.0,2.24000000953674,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.03056669235229,0.0,0.5,0.0,0.0,0.0,0.0,0.0,8.87986373901367,0.0,0.0,231.050003051758,0.0,0.0,0.0394672341644764,0.600024223327637,4.82013893127441,0.0,0.0,0.0,0.0965886190533638,0.0,169.0,0.0,2.0,0.0,3.79642915725708,0.0,0.0849360674619675,32.3344345092773,0.0,0.0,2.50419282913208,2.0,0.0,0.0,996.351318359375,0.0,20.9000301361084,0.0,1.75336956977844,334.0,0.0,0.0,32.7441596984863,0.0,1.15106785297394,0.12359693646431,0.0,0.0,36.2423324584961,0.0,0.612984657287598,0.0,0.0,1171.00769042969,37.762939453125,0.0,0.0,0.373950779438019,6.0,0.0,0.321635603904724,1645.43774414062,4.90689039230347,0.0,0.0,0.0,1624.51525878906,0.0,0.0,0.0,0.0,1187.94128417969,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,50.189998626709,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.875244200229645,2.40685200691223,2.0,1.0,10.3580589294434,0.0,0.0,0.0,0.339297860860825,1.0,0.0,0.0,0.0,-0.13661926984787,0.0,10.9996356964111,0.0,-0.00148902332875878,0.0,1.27157127857208,0.0,0.0,7.09222412109375,2.62310361862183,2.0,-0.165257200598717,1.02386450767517,0.0,6.71815967559814,4.58098888397217,0.0,0.0,0.0,1.37711954116821,0.303080826997757,5.21746969223022,1.0,6.3558669090271,0.219339579343796,0.0,0.0,1.59996509552002,0.0,4.60364437103271,4.0,0.0,0.0,0.0,0.0,0.0,3.54362607002258,0.0,0.0,0.0,11.484375,2.18626070022583 -InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,5.55765581130981,78.0,0.797337174415588,1.0,0.0,3.49519896507263,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.3475112915039,0.0,0.0,336.079986572266,0.0,0.0,0.020833333954215,1.4627867937088,7.66249656677246,0.0,0.0,0.0,0.0793735086917877,0.0,194.0,0.111803397536278,0.0,0.0,6.97092723846436,0.0,0.145718693733215,53.2398338317871,0.0,0.0,5.08245897293091,0.0,0.0,0.0,1016.98089599609,0.0,36.0421905517578,0.0,2.40399289131165,434.0,0.0,0.0,50.1037330627441,0.0,1.7229015827179,0.0555555559694767,0.0,0.0,57.1789360046387,0.25,0.954301357269287,0.0,0.0,1153.85168457031,49.269718170166,0.0,0.730296730995178,0.489313811063766,6.0,0.0,0.205950379371643,1558.91845703125,5.0,0.0,1.48600459098816,0.0,1490.85278320312,0.0,0.0,0.0,0.0,1102.97241210938,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,24.0,2.0,0.0,0.0,0.0,0.0,69.5899963378906,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.766210317611694,0.333333343267441,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.504551112651825,0.0,0.0,0.0,0.0,-0.385308176279068,0.0,12.3449354171753,0.0,0.310848027467728,0.0,1.80055010318756,0.0,0.0,7.4148325920105,3.75468635559082,3.0,-0.241101905703545,2.77381730079651,0.176776692271233,6.88522672653198,4.28588771820068,3.0,0.0,0.0,2.73961186408997,0.284517794847488,5.65634155273438,0.0,5.41668701171875,-0.0259905904531479,0.0,0.0,3.03362774848938,0.0,3.40952301025391,2.0,0.0,0.0,0.0,0.0,0.0,2.6831591129303,0.0,0.0,0.0,14.0625,1.53990840911865 -InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,6.18549346923828,96.0,0.970915198326111,0.0,0.0,4.79500532150269,0.5,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.5,0.0,0.471404522657394,0.0,0.0,0.0,13.2579307556152,0.0,0.0,682.090026855469,0.0,0.0,0.0277777779847383,2.69251680374146,7.40593099594116,0.0,0.0,0.0,0.0402003787457943,0.0,239.0,0.326488703489304,1.0,0.0,7.9176812171936,0.0,0.411673933267593,50.4519729614258,0.0,0.0,4.49834871292114,0.0,0.0,0.0,1790.22680664062,0.046603474766016,37.1067924499512,0.0,3.18651390075684,664.0,0.0,0.0,77.688591003418,0.0,2.41595697402954,0.0833333358168602,0.0,2.0,52.1278686523438,0.595275402069092,1.37274444103241,0.0,0.0,2063.91381835938,61.1453018188477,0.0,2.86494064331055,0.431366205215454,5.0,0.0,0.131445854902267,2894.41381835938,5.24792766571045,0.0,1.56827390193939,0.0,2880.67236328125,0.0,0.0,0.0,0.536342144012451,2615.27783203125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,28.0,3.0,0.0,0.0,0.0,0.0,74.3000030517578,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.792407631874084,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,1.0,0.416964501142502,0.0,0.0,0.894427180290222,0.0,-0.359250247478485,0.0,14.8449354171753,0.0,0.250029951334,0.0,3.33321189880371,0.0,0.0,8.53752899169922,4.77382040023804,2.0,0.0220525972545147,2.97250461578369,0.520220041275024,9.36729717254639,5.46258783340454,0.0,0.0,1.0,3.92145895957947,0.934867918491364,5.90552663803101,2.0,8.59252643585205,-0.319171071052551,0.0,0.0,5.52895736694336,0.234708055853844,3.81332755088806,4.0,0.0,0.0,0.0,0.0,0.0,3.52311825752258,0.0,0.0,1.0,17.0526313781738,1.87506985664368 -InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,4.296875,58.0,0.833333313465118,0.0,0.0,2.25,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.77350282669067,0.0,0.0,397.0,0.0,0.0,0.0641500279307365,0.16666667163372,4.07136726379395,0.0,0.0,0.0,0.0320750139653683,0.0,140.0,0.0,2.0,0.0,2.73205089569092,0.0,0.0277777779847383,12.0,0.0,0.0,1.88091146945953,0.0,0.0,0.0,707.348266601562,0.0,13.0,0.0,1.26120591163635,198.0,0.0,0.0,16.0,0.0,0.829344630241394,0.20412415266037,0.0,0.0,14.0,0.0,0.320750147104263,0.0,0.0,789.162780761719,10.0,0.0,0.0,0.185185179114342,10.0,0.0,0.117851130664349,987.413391113281,4.58496236801147,0.0,0.0,0.0,853.910400390625,0.0,0.0,0.0,0.0,564.817626953125,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.726038634777069,15.6903028488159,0.0,0.0,9.49020576477051,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.22576808929443,0.0,0.0,0.0,0.333333343267441,0.0,0.0,5.96632671356201,0.942809045314789,0.0,0.0,0.38490018248558,0.0,4.7961802482605,1.5,0.0,0.0,0.0,0.5,0.0833333358168602,3.96632647514343,0.0,1.88561809062958,0.0,0.0,0.0,0.513200223445892,0.0,3.21114253997803,10.0,0.0,0.0,0.0,0.0,0.0,2.55807828903198,0.0,0.0,0.0,8.59171581268311,1.17851126194 -InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,5.78000020980835,100.0,1.21674132347107,0.0,0.0,3.19113564491272,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.86291837692261,0.0,0.5,0.0,0.0,0.0,0.0,0.0,12.6832818984985,0.0,0.0,334.070007324219,0.0,0.0,0.0486111119389534,1.2711638212204,7.31895685195923,0.0,0.0,0.0,0.144516557455063,0.0,294.0,0.0361295826733112,0.0,0.0,6.39008474349976,0.0,0.344117164611816,57.5277061462402,0.0,0.0,4.74743032455444,0.0,0.0,0.0,1811.25793457031,0.022472906857729,36.2593193054199,0.0,3.12286019325256,672.0,0.0,0.0,54.3958778381348,0.0,2.29146075248718,0.138888895511627,0.0,0.0,71.5430374145508,0.0,1.36948323249817,0.0,0.0,2128.53686523438,63.2122230529785,0.0,0.0,0.630745947360992,12.0,0.0,0.319444447755814,3058.81372070312,5.24792766571045,0.0,0.0,0.0,3100.12768554688,0.0,0.0,0.0,0.0,2486.38891601562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,0.0,0.0,0.0,0.0,0.0,42.5200004577637,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.538249254226685,4.67853116989136,0.0,0.0,12.8784227371216,0.0,0.0,0.0,0.269040733575821,0.0,0.0,0.0,0.0,-0.0588252022862434,0.0,14.2067422866821,0.0,-0.0105730900540948,0.0,2.16865420341492,0.0,0.0,8.81940460205078,4.73345041275024,4.0,-0.0523757971823215,2.61526226997375,0.16666667163372,8.78791236877441,6.60638332366943,0.0,0.0,0.0,3.14166283607483,0.814938127994537,7.05129194259644,2.0,9.3353271484375,-0.0357447862625122,0.0,0.0,4.27630472183228,0.151374712586403,5.19205951690674,6.0,0.0,0.0,0.0,0.0,0.0,4.00021934509277,0.0,0.0,0.0,15.3900003433228,2.62926650047302 -InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,1.63265311717987,26.0,0.0,0.0,1.0,0.979591846466064,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20710682868958,0.0,0.0,114.040000915527,0.0441941730678082,0.0,0.0220970865339041,0.0625,1.70710682868958,3.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,1.03033006191254,0.0,0.0,7.43995237350464,0.0,1.31037068367004,0.566941738128662,0.0,0.0,0.144337564706802,212.850067138672,0.0,7.19091415405273,0.0,0.309359222650528,26.0,0.0,0.0,8.77232265472412,0.0,0.0441941730678082,0.144337564706802,0.0,0.0,2.52617335319519,0.0,0.0,0.0,0.0,221.123748779297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,248.555191040039,3.58496260643005,0.0,0.0,0.0,56.8419914245605,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,59.939998626709,0.0,1.88988161087036,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.610322535037994,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.143685355782509,0.0,0.0,0.0,0.0,-0.117957346141338,0.0,4.40577745437622,0.0,0.0580769814550877,0.0,0.288675129413605,0.0,0.0,2.8938467502594,0.40824830532074,0.0,-0.0119623141363263,0.0754441767930984,0.0,2.38962864875793,0.433012694120407,0.0,0.0,0.0,0.0662912577390671,0.0,1.64384686946869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.12993609905243,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,4.16666650772095,0.0 -InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,9.62975788116455,118.0,1.69267928600311,0.0,1.0,5.25,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.93769073486328,0.0,0.200000002980232,0.0,0.0,0.0,0.63245552778244,0.0,14.5752172470093,0.0,0.0,1752.0400390625,0.0,0.0,0.0561312772333622,0.768739402294159,7.95386600494385,0.0,0.0,0.0,0.081551268696785,0.0,393.0,0.0,3.0,0.0,5.86566495895386,0.0,0.153112486004829,26.6833953857422,0.0,0.0,4.0768575668335,0.0,0.0,0.0,1609.12536621094,0.0,26.8269233703613,0.0,2.85160541534424,1272.0,0.0,0.0,37.1551361083984,0.0,1.75979053974152,0.170103460550308,0.0,1.0,41.9304084777832,1.1555141210556,0.862528026103973,0.0,0.0,1857.9052734375,42.9856605529785,0.0,5.97701930999756,0.442169219255447,9.0,0.0,0.24753525853157,2543.49389648438,5.58496236801147,0.0,8.3903112411499,2.0,2769.869140625,0.0,0.0,0.0,0.0,2663.30249023438,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.0,4.0,0.0,0.0,0.0,0.0,46.6100006103516,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.780230820178986,9.75809478759766,2.0,2.0,15.8459873199463,0.0,0.0,3.0,0.47928249835968,0.0,0.0,0.0,0.0,-0.287081509828568,0.0,17.6898708343506,0.0,0.0442177765071392,0.0,1.56160545349121,1.0,0.0,11.4515962600708,3.85157823562622,0.0,0.105088397860527,1.55912888050079,0.0,10.0018424987793,6.32007503509521,1.0,0.0,0.0,2.27691268920898,0.472972095012665,8.31307792663574,2.0,9.33304405212402,-0.207697778940201,0.0,0.0,2.77243638038635,0.0,6.57124948501587,8.0,0.0,0.0,0.0,0.0,0.0,4.93246650695801,0.0,0.0,0.0,20.3136005401611,2.80748152732849 -InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,7.05078125,108.0,1.81222486495972,0.0,1.0,4.48753452301025,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,1.07456994056702,0.0,0.0,0.0,14.1458425521851,0.0,0.0,1605.05004882812,0.0,0.0,0.0753762871026993,1.81046080589294,8.16397380828857,0.0,0.0,0.0,0.0980376005172729,0.0,328.0,0.223606795072556,0.0,0.0,7.26056241989136,0.0,0.152476251125336,28.9821853637695,1.0,0.0,3.91461849212646,0.0,0.0,0.0,1690.65942382812,0.0,27.0011444091797,0.0,3.3371479511261,896.0,0.0,0.0,41.3305969238281,0.0,2.27676701545715,0.157617628574371,0.0,2.0,41.669361114502,2.58640933036804,1.34954237937927,0.0,0.0,1966.28369140625,52.1485710144043,0.0,4.09751462936401,0.770153105258942,6.0,0.0,0.217914864420891,2764.02197265625,5.39231729507446,0.0,5.34176588058472,1.0,2840.16064453125,0.0,0.0,0.0,2.62652778625488,2676.76123046875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,32.0,5.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,1.0,0.810596764087677,6.94562911987305,0.0,2.0,6.86852598190308,0.0,0.0,5.0,0.344526380300522,0.0,0.0,0.863054394721985,0.0,-0.317677438259125,0.0,15.6209554672241,0.0,0.348924964666367,0.0,2.66697072982788,1.0,0.0,9.79351234436035,3.36804533004761,0.0,-0.321390956640244,1.69068372249603,0.353553384542465,9.84464263916016,6.18960809707642,0.0,0.0,0.0,3.02158188819885,0.377425491809845,6.59728097915649,1.0,8.21323013305664,0.138178169727325,0.0,0.0,3.72413420677185,0.0,5.98008966445923,5.0,0.0,0.0,0.0,0.0,0.0,4.33900594711304,0.0,0.0,1.0,17.3553714752197,3.03930711746216 -InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,8.22684288024902,80.0,0.34145912528038,0.0,2.0,5.26748991012573,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.16666667163372,0.0,0.0,1.0,1.85314404964447,0.0,12.2077178955078,0.0,0.0,990.080017089844,0.0,0.0,0.0,0.583911240100861,6.15796089172363,0.0,0.0,0.0,0.0,0.0,236.0,0.0186432246118784,0.0,0.0,4.08172750473022,0.0,0.106562986969948,35.5955009460449,0.0,0.0,3.01976370811462,0.0,0.0,0.0,817.845947265625,0.0,30.5196666717529,0.0,1.50707244873047,636.0,0.0,0.0,38.3351058959961,0.0,0.703836143016815,0.0,0.0,1.0,44.899040222168,1.59392082691193,0.260260671377182,0.0,0.0,885.219299316406,40.577320098877,0.0,2.53247833251953,0.0721140950918198,2.0,0.0,0.0,1123.98132324219,5.16992521286011,0.0,4.07289791107178,0.0,1202.4013671875,0.0,0.0,0.0,0.0,1037.49133300781,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,27.0,5.0,0.0,0.0,0.0,0.0,74.879997253418,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.724463045597076,0.5,1.0,3.0,2.0800838470459,0.0,0.0,5.0,0.790020704269409,0.0,0.0,0.0,0.0,-0.699491560459137,0.0,14.3449354171753,0.0,0.554194211959839,0.0,1.71404576301575,0.0,0.0,8.3458833694458,4.03797245025635,1.0,-0.275440156459808,1.36288523674011,0.176776692271233,6.99398469924927,5.15534400939941,3.0,0.0,0.0,1.47910904884338,0.343418926000595,6.04111909866333,2.0,5.29368352890015,0.0548286810517311,0.0,0.0,1.45696127414703,0.0,3.48164176940918,0.0,0.0,0.0,0.0,0.0,0.0,1.70899748802185,0.0,0.0,0.0,18.0,0.845798909664154 -InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,4.48148155212402,62.0,0.481853455305099,,0.0,2.72108840942383,0.25,,,1.0,0.0,0.0,,0.0,0.0,,,0.0,1.65096366405487,,1.44224953651428,0.0,0.0,,0.0,,6.75947093963623,0.0,0.0,205.059997558594,0.0,,0.0240562614053488,0.357958495616913,3.41554427146912,,,0.0,0.0455728359520435,,123.0,0.0,1.0,0.0,2.48500919342041,0.0,0.0604486875236034,16.8178520202637,0.0,0.0,1.60023438930511,0.0,,0.0,520.869018554688,0.0,15.5462341308594,0.0,0.908044517040253,240.0,,0.0,21.5420475006104,,0.545857548713684,0.0680413842201233,,,21.4876613616943,0.0,0.23871710896492,0.0,0.0,590.211669921875,18.0132789611816,0.0,1.14471423625946,0.0595029816031456,5.0,,0.146608799695969,780.119567871094,4.70043992996216,,1.5,0.0,712.9287109375,,,,0.0,442.694610595703,0.5,0.0,,,0.0,0.0,0.0,,0.0,0.0,18.0,1.0,,0.0,,,68.2799987792969,3.0,0.0,,,0.0,,,0.0,,,0.547506332397461,1.65096366405487,0.0,0.0,5.85380077362061,,,1.0,0.115718580782413,,,0.0,,0.00488941185176373,,10.0080718994141,,-0.00726375402882695,0.0,1.20511829853058,0.0,,6.01974439620972,2.49942326545715,,-0.00685753207653761,0.642356038093567,0.0,5.70230436325073,3.04623436927795,,,,0.643627762794495,0.398974478244781,4.09772968292236,,3.673011302948,-0.0708917006850243,,,0.635187149047852,0.0,2.92551803588867,3.0,,0.0,,,0.0,2.08057975769043,,,,11.0769233703613,1.45856332778931 -InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,5.17479181289673,96.0,1.28520858287811,0.0,0.0,2.65927982330322,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.78929138183594,0.0,0.25,0.0,1.83548891544342,0.0,0.816496610641479,0.0,10.9562530517578,0.0,0.0,478.059997558594,0.0228217728435993,0.0,0.0900989770889282,1.01448941230774,5.80018472671509,0.0,0.0,0.0,0.161493748426437,0.0,232.0,0.0589255653321743,0.0,0.0,4.82022571563721,0.0,0.0951062366366386,36.1089019775391,1.0,0.0,3.0411159992218,0.0,0.0,0.0680413842201233,1218.90148925781,0.0107582872733474,24.7303981781006,0.0,2.11012005805969,559.0,0.0,0.0,41.0687408447266,0.0,1.15123641490936,0.359561771154404,0.0,1.0,42.2349891662598,0.333333343267441,0.687051653862,0.0,0.0,1439.32897949219,46.5964393615723,1.0,1.89521038532257,0.300581455230713,7.0,0.0,0.773125171661377,2083.60327148438,5.16992521286011,0.0,2.28830480575562,0.0,1987.9072265625,0.0,0.0,0.0,1.41421353816986,1607.66259765625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,30.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.905476570129395,1.79389321804047,2.0,2.0,8.26637077331543,0.0,0.0,1.0,0.511789619922638,0.0,0.0,1.27788615226746,0.0,-0.339242994785309,0.0,13.4996356964111,0.0,0.205278247594833,0.0,2.06008291244507,0.0,0.0,8.37002754211426,4.36548757553101,2.0,-0.179456248879433,1.50785207748413,0.144337564706802,8.23254680633545,7.37328433990479,1.0,0.0,0.0,2.03949403762817,0.508714139461517,6.6889796257019,2.0,9.29910278320312,0.167134791612625,0.0,0.0,2.04670238494873,0.0833333358168602,5.67758846282959,3.0,0.0,0.0,0.0,0.0,0.0,3.71452355384827,0.0,0.0,0.0,14.4099721908569,2.57059955596924 -InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,5.77777767181396,64.0,0.625942349433899,0.0,0.0,2.99432897567749,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.96540641784668,0.0,0.200000002980232,0.0,0.0,0.0,1.26491105556488,0.0,7.9423942565918,0.0,0.0,394.040008544922,0.0,0.0,0.0277777779847383,0.227670907974243,3.96034336090088,0.0,0.0,0.0,0.0277777779847383,0.0,148.0,0.0,2.0,0.0,2.52874708175659,0.0,0.0448895953595638,17.0978755950928,0.0,0.0,1.73768270015717,0.0,0.0,0.0,651.363159179688,0.0,15.9925518035889,0.0,1.05902874469757,295.0,0.0,0.0,20.8773059844971,0.0,0.636608183383942,0.0833333358168602,0.0,0.0,23.3209190368652,0.142857149243355,0.255171269178391,0.0,0.0,729.574279785156,21.9851036071777,0.0,1.61641240119934,0.105044350028038,4.0,0.0,0.0962250456213951,945.051940917969,4.80735492706299,0.0,2.41710042953491,0.0,945.112548828125,0.0,0.0,0.0,0.0,727.098876953125,0.428571432828903,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,20.0,2.0,0.0,0.0,0.0,0.0,52.5999984741211,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.55915629863739,3.96540641784668,2.0,2.0,6.87156677246094,0.0,0.0,0.0,0.562051951885223,0.0,0.0,0.0,0.0,-0.391043871641159,0.0,10.5520420074463,0.0,0.231138527393341,0.0,0.743570029735565,0.0,0.0,6.70190715789795,2.08355402946472,0.0,-0.0625985562801361,0.529799103736877,0.0,5.38323068618774,3.09615325927734,2.0,0.0,0.0,0.661310255527496,0.248005643486977,4.62456274032593,2.0,4.18144035339355,-0.306934177875519,0.0,0.0,0.67640632390976,0.0,3.2067391872406,4.0,0.0,0.0,0.0,0.0,0.0,2.44273996353149,0.0,0.0,0.0,12.0714282989502,1.28027105331421 -InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,6.95749998092651,132.0,2.07975745201111,0.0,5.0,3.48559665679932,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.16666667163372,8.0873851776123,0.0,0.57235711812973,0.0,2.51193714141846,0.0,0.944940805435181,0.0,14.8477916717529,0.512891709804535,0.0,2049.05004882812,0.435180127620697,0.0,0.656768620014191,1.77415037155151,8.64708709716797,0.0,0.0,0.16666667163372,0.746890723705292,0.0,489.0,0.16666667163372,3.0,0.0,7.86386108398438,0.547409534454346,0.28924697637558,27.4578647613525,2.0,0.0,5.32120132446289,0.0,0.0,0.560343742370605,1557.65991210938,0.0962250456213951,28.1590156555176,0.0,3.65830731391907,1415.0,0.0,1.0,41.0956039428711,0.0,2.60080742835999,1.28804743289948,0.0,1.0,42.4799346923828,1.62865054607391,1.26147377490997,0.0,0.0,1870.37451171875,41.3605308532715,0.0,3.21778392791748,0.640010058879852,1.0,0.0,1.81203305721283,2529.75952148438,5.58496236801147,0.0,6.70091533660889,4.0,2348.41088867188,0.0,0.0,0.0,2.0,1987.71032714844,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,37.0,4.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.715419352054596,4.20253658294678,3.0,6.0,12.2891416549683,0.0,0.0,4.0,0.584840416908264,0.0,0.0,1.01982450485229,0.0,-0.402944058179855,0.0,17.6459007263184,0.0,0.391086637973785,0.0,2.5618588924408,2.0,0.0,11.2469244003296,5.07075834274292,0.0,-0.524561107158661,2.71335363388062,0.16666667163372,11.1320810317993,8.04023265838623,1.0,0.0,0.0,3.20906567573547,0.651942789554596,8.84245777130127,3.0,10.8286571502686,0.385595083236694,0.0,0.0,3.76379776000977,0.136082768440247,7.35265398025513,0.0,0.0,0.0,0.0,0.0,0.0,5.57721090316772,0.0,0.0,0.0,18.7810649871826,3.40310382843018 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,10.6875,88.0,1.24196720123291,,6.0,6.54934597015381,0.0,,,0.857142865657806,0.0,0.0,,0.0,0.0,0.0,,0.0,3.96540641784668,,0.200000002980232,0.0,0.0,,1.26491105556488,,12.1850347518921,0.0,0.0,1384.0400390625,0.0,,0.0277777779847383,0.227670907974243,7.13541078567505,0.0,,0.0,0.0277777779847383,,370.0,0.0,2.0,0.0,4.52452898025513,0.0,0.0448895953595638,23.0978755950928,0.0,0.0,2.82898664474487,0.0,,0.0,1005.46380615234,0.0,21.9925518035889,0.0,1.61302578449249,912.0,,0.0,27.5414905548096,,0.969862282276154,0.0833333358168602,,0.0,29.9851036071777,0.0769230797886848,0.51934140920639,0.0,0.0,1093.39733886719,31.3134708404541,0.0,3.55308365821838,0.285608470439911,4.0,,0.0962250456213951,1343.42150878906,5.32192802429199,,1.24957597255707,4.0,1391.48449707031,,0.0,,0.0,1276.85510253906,0.461538463830948,0.0,,,0.0,0.200000002980232,0.0,,0.0,0.0,26.0,2.0,,0.0,,,52.5999984741211,2.0,0.0,,,0.0,,0.0,0.0,,0.0,0.671923458576202,10.3424243927002,2.0,2.0,11.9466505050659,,,4.0,0.545336365699768,0.0,0.0,0.0,,-0.363818198442459,,14.7946825027466,,0.193818584084511,0.0,0.743570029735565,0.0,,9.70190715789795,1.94548285007477,,-0.032525472342968,0.505391359329224,0.0,7.55829763412476,3.09814167022705,,,,0.659422278404236,0.248005643486977,5.86270046234131,,4.37448453903198,-0.324566423892975,,,0.714704036712646,0.0,4.46201848983765,4.0,,0.0,,,0.0,3.31807971000671,,,,18.0499992370605,2.07509207725525 -InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.23966932296753,40.0,0.235702261328697,,0.0,2.0,0.0,,,0.666666686534882,0.0,0.0,,0.0,0.0,,,0.0,1.0,,0.0,0.0,0.0,,0.0,,5.96410179138184,0.0,0.0,369.0,0.0,,0.0320750139653683,0.38490018248558,3.35405921936035,0.0,,0.0,0.0185185186564922,,69.0,0.0,1.0,0.0,2.56538414955139,0.0,0.0962250456213951,9.0,1.0,0.0,1.46623921394348,0.0,,0.0,469.146789550781,0.0,9.0,0.0,0.837939083576202,88.0,,0.0,11.0,,0.478822350502014,0.102062076330185,,,9.0,0.5,0.165337100625038,0.0,0.0,497.826446533203,5.0,0.0,2.68246150016785,0.0740740746259689,5.0,,0.0589255653321743,589.866333007812,4.16992521286011,,2.82842707633972,0.0,456.686920166016,,,,0.0,221.348648071289,0.400000005960464,0.0,,,0.0,0.0,0.0,,0.0,0.0,9.0,2.0,,0.0,,,0.0,1.0,0.0,,,0.0,,,0.0,,,0.846303284168243,6.08364343643188,0.0,0.0,4.74510288238525,,,2.0,0.00105927919503301,,,0.0,,-0.000127162595163099,,6.69023466110229,,-0.000321628234814852,0.0,0.5,1.0,,4.30453062057495,1.04044008255005,,-7.63912903494202e-05,0.636894524097443,0.0,3.6421070098877,1.05473780632019,,,,0.51089733839035,0.16666667163372,2.59263896942139,,1.04044008255005,-4.38154120274703e-06,,,0.42459636926651,0.0,1.80083346366882,5.0,,0.0,,,0.0,1.25044357776642,,,,7.11111116409302,0.451184451580048 -InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,8.39273357391357,116.0,2.10454869270325,1.0,3.0,4.15879011154175,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.67623996734619,0.0,0.25,0.0,0.0,1.0,0.666666686534882,0.0,16.0133018493652,0.0,0.0,1175.08996582031,0.0279508493840694,0.0,0.0990118458867073,2.71467137336731,11.7314939498901,0.0,0.0,0.0,0.149724587798119,0.0,370.0,0.335410207509995,2.0,0.0,11.2075834274292,0.0,0.129439666867256,52.0765380859375,0.0,0.0,9.11801624298096,0.0,0.0,0.0641500279307365,1765.87768554688,0.0,46.0888442993164,0.0,8.16128063201904,1137.0,0.0,0.0,64.5331802368164,0.0,5.38505029678345,0.339392274618149,0.0,1.0,70.0726699829102,0.16666667163372,3.0725269317627,0.0,0.0,2082.0078125,77.1226654052734,0.0,2.38097977638245,1.9056715965271,4.0,0.0,0.61687445640564,2937.23388671875,5.52356195449829,0.0,1.4485410451889,0.0,3078.14526367188,0.0,0.0,0.0,0.0,2891.2958984375,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,38.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.696223318576813,4.79883480072021,2.0,2.0,10.4794273376465,0.0,0.0,6.0,0.660801112651825,0.0,0.0,0.0,0.0,-0.436413943767548,0.0,17.0351696014404,0.0,0.348392695188522,0.0,1.8616201877594,1.0,0.0,10.9696741104126,4.20811891555786,1.0,-0.323000848293304,4.62140369415283,0.176776692271233,9.59086227416992,7.82165241241455,2.0,0.0,0.0,8.11710739135742,0.396546006202698,7.97059869766235,2.0,10.2687397003174,0.0578402876853943,0.0,0.0,9.18538093566895,0.0,7.12392711639404,4.0,0.0,0.0,0.0,0.0,0.0,5.01232719421387,0.0,0.0,1.0,19.3263893127441,3.20632028579712 -InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.3950617313385,60.0,0.222222223877907,,0.0,1.5625,0.0,,,0.25,0.0,0.0,,0.0,0.0,,,0.0,9.12546539306641,,0.0,0.0,0.0,,0.0,,9.11668109893799,0.0,0.0,37.060001373291,0.0,,0.015625,0.764585077762604,4.55834054946899,,,0.0,0.0955731347203255,,102.0,0.0,0.0,0.0,3.80834031105042,0.0,0.384815126657486,51.3382377624512,0.0,0.0,3.44343066215515,0.0,,0.0,991.575927734375,0.0,22.0907783508301,0.0,1.72171533107758,174.0,,0.0,38.1815567016602,,0.860857665538788,0.0370370373129845,,,77.8965454101562,0.0,0.383553832769394,0.0,0.0,1146.26867675781,58.8057632446289,0.0,0.0,0.0962037816643715,6.0,,0.222222223877907,1599.27185058594,4.58496236801147,,0.0,0.0,1551.85754394531,,,,0.0,752.326538085938,0.200000002980232,0.0,,,0.0,0.0,0.0,,0.0,0.0,21.0,0.0,,,,,20.2299995422363,6.0,0.0,,,0.0,,,0.0,,,0.395747035741806,0.0,0.0,0.0,0.0,,,0.0,0.226349651813507,,,0.0,,-0.00179769203532487,,9.46410179138184,,-0.111216224730015,0.0,1.15470051765442,0.0,,5.46410179138184,3.64273452758789,,-0.0553342513740063,2.30384564399719,0.0,5.154700756073,4.97606754302979,,,,2.87501883506775,0.666666686534882,4.97606754302979,,7.01965713500977,-4.31625630881172e-06,,,3.63859963417053,0.0,2.87293410301208,0.0,,0.0,,,,1.65868926048279,,,,10.0833330154419,0.829344630241394 -InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,12.3984375,116.0,2.07538032531738,0.0,7.0,8.04432106018066,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.30178546905518,0.0,0.0,0.0,0.0,0.0,0.5,0.0,15.9834108352661,0.0,0.0,1801.06005859375,0.0,0.0,0.0465087704360485,0.446607679128647,10.0000715255737,0.0,0.0,0.0,0.0455132834613323,0.0,644.0,0.0,1.0,0.0,7.13174057006836,0.0,0.0318100564181805,41.1094207763672,0.0,0.0,4.68397998809814,0.0,0.0,0.0,1626.1875,0.0,32.9799423217773,0.0,3.18412828445435,1822.0,0.0,0.0,45.446174621582,0.0,2.14270162582397,0.170103460550308,0.0,0.0,42.7784309387207,0.0,1.32538497447968,0.0,0.0,1790.07751464844,44.2700233459473,0.0,1.97805309295654,0.808563590049744,8.0,0.0,0.214363172650337,2224.16064453125,5.64385604858398,0.0,0.434940010309219,6.0,2254.20166015625,0.0,0.0,0.0,0.0,2111.78051757812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,1.0,0.0,0.0,0.0,0.0,,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.632677853107452,15.3729782104492,1.0,1.0,13.3140439987183,0.0,0.0,2.0,0.371731102466583,2.0,0.0,0.0,0.0,-0.22589910030365,0.0,17.9075660705566,0.0,0.0709676966071129,0.0,1.04676640033722,0.0,0.0,12.2027082443237,2.0790114402771,1.0,-0.0253239423036575,0.696404218673706,0.0,9.99111843109131,3.39598774909973,1.0,0.0,0.0,0.911740660667419,0.136082768440247,7.56434059143066,1.0,4.77781057357788,0.0204473026096821,0.0,0.0,1.05323600769043,0.0,6.06066131591797,6.0,0.0,0.0,0.0,0.0,0.0,4.75929832458496,0.0,0.0,1.0,21.3017749786377,3.21978902816772 -InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,7.85204076766968,98.0,1.69774210453033,0.0,2.0,4.02337455749512,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.50879764556885,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,12.2967262268066,0.0,0.0,1384.03002929688,0.0,0.0,0.0518340393900871,0.496786832809448,7.10161924362183,0.0,0.0,0.0,0.0675251036882401,0.0,327.0,0.0,2.0,0.0,4.74789190292358,0.0,0.0889354944229126,21.9089260101318,0.0,0.0,3.47625875473022,2.0,0.0,0.0,1244.41906738281,0.0,22.4948310852051,0.0,2.33170771598816,832.0,0.0,0.0,30.7124824523926,0.0,1.35410368442535,0.151374712586403,0.0,1.0,34.4866714477539,0.646330416202545,0.606803238391876,0.0,0.0,1415.408203125,29.8229217529297,0.0,4.75412082672119,0.360864609479904,8.0,0.0,0.251375645399094,1886.74060058594,5.32192802429199,0.0,3.60365414619446,1.0,1945.18884277344,0.0,0.0,0.0,0.0,1607.04577636719,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,3.0,0.0,0.0,0.0,0.0,29.5400009155273,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.684250235557556,9.66308879852295,1.0,1.0,14.1664810180664,0.0,0.0,5.0,0.351166874170303,0.0,0.0,0.0,0.0,-0.18556934595108,0.0,14.5351696014404,0.0,-0.0768917500972748,0.0,1.06423509120941,1.0,0.0,9.66823387145996,3.0638473033905,0.0,0.173260554671288,1.15595817565918,0.0,8.04805374145508,4.69571876525879,1.0,0.0,0.0,1.55945336818695,0.368390560150146,7.08762788772583,1.0,6.01356649398804,-0.0799171626567841,0.0,0.0,1.59715485572815,0.0,5.5533618927002,7.0,0.0,0.0,0.0,0.0,0.0,3.96349763870239,0.0,0.0,0.0,16.3718814849854,2.37198972702026 -InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,10.6837606430054,136.0,2.87758421897888,0.0,4.0,5.75778532028198,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.64349460601807,0.0,0.0,0.0,0.0,0.0,0.458566069602966,0.0,16.1613292694092,0.0,0.0,1899.06005859375,0.0,0.0,0.0974775850772858,0.710176825523376,9.06597995758057,0.0,0.0,0.0,0.0998776853084564,0.0,523.0,0.0,3.0,0.0,6.50876235961914,0.0,0.0883537232875824,38.1706161499023,0.0,0.0,4.69231748580933,0.0,0.0,0.0,1862.4814453125,0.0,33.7749366760254,0.0,3.0910267829895,1836.0,0.0,0.0,46.2801399230957,0.0,2.1231734752655,0.253436774015427,0.0,1.0,49.722240447998,0.200000002980232,1.13411295413971,0.0,0.0,2163.16943359375,44.6050262451172,0.0,3.42771625518799,0.695627570152283,11.0,0.0,0.325880169868469,2951.74438476562,5.75488758087158,0.0,2.85837030410767,0.0,3135.26538085938,0.0,0.0,0.0,0.0,2883.888671875,0.5,0.0,0.0,0.0,0.0,0.434126824140549,0.0,0.0,0.0,0.0,42.0,2.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.859184503555298,15.5708599090576,1.0,2.0,23.84543800354,0.0,0.0,4.0,0.711455285549164,0.0,0.0,0.0,0.0,-0.409012377262115,0.0,19.2254047393799,0.0,-0.0707837417721748,0.0,1.49379348754883,0.0,0.0,13.1177234649658,3.75809693336487,1.0,0.278423577547073,1.4532151222229,0.0,11.2046709060669,5.59574365615845,3.0,0.0,0.0,1.782719373703,0.337267220020294,9.59919834136963,1.0,7.62748765945435,-0.245933249592781,0.0,0.0,1.9645448923111,0.0,7.59811925888062,7.0,0.0,0.0,0.0,0.0,0.0,6.24378967285156,0.0,0.0,0.0,21.7027339935303,3.96862125396729 -InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,8.32320022583008,88.0,1.07599794864655,0.0,3.0,4.23140478134155,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.88359355926514,0.0,0.0,0.0,0.0,0.0,0.200000002980232,0.0,12.8283252716064,0.0,0.0,1339.0400390625,0.0,0.0,0.0240562614053488,0.613974988460541,7.05207300186157,0.0,0.0,0.0,0.0518248938024044,0.0,231.0,0.0,2.0,0.0,4.90519046783447,0.0,0.135511517524719,28.6216793060303,0.0,0.0,3.4034059047699,0.0,0.0,0.0,1295.8232421875,0.0,22.446569442749,0.0,2.44951915740967,656.0,0.0,0.0,29.0003128051758,0.0,1.62706816196442,0.0680413842201233,0.0,1.0,37.5887413024902,1.05623698234558,0.77486264705658,0.0,0.0,1475.65734863281,39.3945808410645,0.0,5.685631275177,0.346379935741425,4.0,0.0,0.155437618494034,1995.96520996094,5.24792766571045,0.0,6.07466793060303,2.0,2248.52416992188,0.0,0.0,0.0,0.0,2160.61840820312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,4.0,0.0,0.0,0.0,0.0,29.5400009155273,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.719186186790466,4.37048530578613,1.0,1.0,11.2832078933716,0.0,0.0,5.0,0.434747338294983,0.0,0.0,0.0,0.0,-0.221941351890564,0.0,14.4138488769531,0.0,-0.0808344781398773,0.0,1.09599566459656,1.0,0.0,9.061279296875,2.84527063369751,1.0,0.173467963933945,1.34450352191925,0.0,7.38270711898804,5.04876184463501,1.0,0.0,0.0,2.09784436225891,0.328294843435287,6.10669851303101,1.0,7.59963750839233,-0.14359675347805,0.0,0.0,2.8262927532196,0.0,4.96095943450928,3.0,0.0,0.0,0.0,0.0,0.0,3.70714950561523,0.0,0.0,0.0,17.0526313781738,2.11238074302673 -InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,4.48148155212402,60.0,0.0,0.0,0.0,4.15224933624268,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.5,0.0,11.5772085189819,0.0,0.0,205.089996337891,0.0,0.0,0.0,3.33353495597839,5.68663454055786,0.0,0.0,0.0,0.0,0.0,114.0,0.747574687004089,0.0,0.0,6.61643362045288,0.0,1.32844984531403,123.689979553223,0.0,0.0,4.15257549285889,0.0,0.0,0.0,793.076232910156,0.584445416927338,37.9461097717285,0.0,1.05312252044678,248.0,0.0,0.0,95.7728805541992,0.0,0.728197395801544,0.0,0.0,0.0,131.981796264648,0.25,0.27329483628273,0.0,0.0,858.232055664062,65.9625015258789,0.0,0.0,0.0,0.0,0.0,0.0,1088.31823730469,4.70043992996216,0.0,0.5,0.0,851.012023925781,0.0,0.0,0.0,0.400000005960464,579.505065917969,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,1.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.832916975021362,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.739598512649536,0.0,0.0,0.0,0.0,-0.663879036903381,0.0,10.6986703872681,0.0,0.540416538715363,0.0,2.49692630767822,1.0,0.0,5.74914741516113,3.93712306022644,2.0,-0.281187504529953,5.41833448410034,0.465451836585999,5.98896408081055,3.31286859512329,3.0,0.0,0.0,3.47051763534546,0.61237245798111,3.98449015617371,1.0,3.70475006103516,-0.161739096045494,0.0,0.0,3.11068367958069,0.20412415266037,1.58406031131744,0.0,0.0,0.0,0.0,0.0,0.0,1.17221164703369,0.0,0.0,0.0,13.0,0.433012694120407 -InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,10.0799999237061,152.0,2.62241744995117,0.0,0.0,5.82579278945923,0.0,0.0,0.0,0.875,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.16666667163372,9.42908191680908,0.0,0.0,0.0,2.6482093334198,0.0,0.534522473812103,0.0,17.2459125518799,0.512891709804535,0.0,1589.06994628906,0.407229274511337,0.0,0.576754927635193,1.84618031978607,9.64611625671387,0.0,0.0,0.16666667163372,0.640931010246277,0.0,703.0,0.16666667163372,1.0,0.0,8.33999919891357,0.547409534454346,0.225947737693787,48.6109466552734,2.0,0.0,5.13575649261475,0.0,0.0,0.496193736791611,1826.70385742188,0.0962250456213951,37.3119049072266,0.0,3.31092739105225,2425.0,0.0,1.0,58.3771896362305,0.0,2.31452298164368,1.1016058921814,0.0,0.0,52.5467910766602,0.5,1.10724103450775,0.0,0.0,2142.56469726562,55.7862701416016,0.0,2.40250897407532,0.525345504283905,12.0,0.0,1.40459990501404,2762.05981445312,5.85798120498657,0.0,3.86244177818298,1.0,2703.07104492188,0.0,1.0,0.0,2.0,2595.4443359375,0.466666668653488,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,42.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.767951786518097,10.2044124603271,2.0,2.0,19.6294040679932,0.0,0.0,2.0,0.631684482097626,0.0,0.0,1.39207708835602,0.0,-0.288121998310089,0.0,21.1814346313477,0.0,-0.061634935438633,0.0,2.70853662490845,3.0,0.0,13.7344188690186,4.8864049911499,2.0,0.16561795771122,2.49684023857117,0.16666667163372,13.0147409439087,7.09278106689453,2.0,0.0,1.0,2.70376133918762,0.483302026987076,9.94031429290771,1.0,9.59420013427734,-0.136566579341888,0.0,0.0,3.17473649978638,0.136082768440247,7.96026802062988,8.0,0.0,0.0,0.0,0.0,0.0,6.40257167816162,0.0,0.0,0.0,23.6586894989014,3.88840484619141 -InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,7.05078125,108.0,1.65272998809814,0.0,1.0,4.05000019073486,0.5,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.05824279785156,0.0,0.696238338947296,0.0,0.0,0.0,0.0,0.0,12.8896455764771,0.0,0.0,805.080017089844,0.0353553406894207,0.0,0.0882791131734848,0.995753526687622,6.92212057113647,0.0,0.0,0.0,0.145135462284088,0.0,333.0,0.0,0.0,0.0,5.62123441696167,0.0,0.0752226859331131,39.8288803100586,0.0,0.0,3.12200856208801,0.0,0.0,0.0785674229264259,1388.92944335938,0.0,28.2292327880859,0.0,2.39520812034607,915.0,0.0,0.0,44.6234588623047,0.0,1.28845059871674,0.315898060798645,0.0,2.0,44.5125389099121,0.5,0.822535634040833,0.0,0.0,1622.19384765625,56.1704788208008,0.0,1.06365919113159,0.364492654800415,6.0,0.0,0.603152692317963,2274.90991210938,5.39231729507446,0.0,2.97564768791199,1.0,2192.85986328125,0.0,0.0,0.0,0.0,2039.75610351562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,2.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,1.0,0.947393000125885,1.98270320892334,1.0,3.0,9.84980869293213,0.0,0.0,3.0,0.574943542480469,0.0,0.0,0.0,0.0,-0.414250105619431,0.0,15.7316865921021,0.0,0.399855703115463,0.0,2.06331372261047,1.0,0.0,9.79060173034668,3.65136551856995,2.0,-0.441376090049744,1.27205157279968,0.0,9.59767055511475,6.79193878173828,0.0,0.0,0.0,1.86974239349365,0.37306547164917,6.91688203811646,2.0,8.59389019012451,0.21503446996212,0.0,0.0,1.92393565177917,0.0,6.49101209640503,3.0,0.0,0.0,0.0,0.0,0.0,4.12562656402588,0.0,0.0,0.0,17.3553714752197,3.07228994369507 -InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,7.69526624679565,90.0,1.26112627983093,1.0,2.0,5.47919130325317,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.94168281555176,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.7544717788696,0.0,0.0,1258.06994628906,0.0,0.0,0.0144337564706802,1.44108521938324,8.89717674255371,0.0,0.0,0.0,0.0286596473306417,0.0,266.0,0.111803397536278,0.0,0.0,7.16955280303955,0.0,0.0577350258827209,33.8215484619141,1.0,0.0,4.55974721908569,0.0,0.0,0.0,1001.29431152344,0.0,33.8517189025879,0.0,3.38412761688232,720.0,0.0,0.0,43.4697799682617,0.0,1.54264938831329,0.0680413842201233,0.0,0.0,41.4071273803711,1.54871988296509,0.986797273159027,0.0,0.0,1111.78576660156,41.7638168334961,0.0,3.25366878509521,0.517177760601044,2.0,0.0,0.155437618494034,1464.86462402344,5.24792766571045,0.0,5.53954696655273,0.0,1459.27624511719,0.0,0.0,0.0,0.0,1386.63256835938,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,26.0,5.0,0.0,0.0,0.0,0.0,95.370002746582,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.735402762889862,0.646330416202545,2.0,0.0,3.08086538314819,0.0,0.0,7.0,0.543546617031097,2.0,0.0,0.0,0.0,-0.45906063914299,0.0,14.4662551879883,0.0,0.413914769887924,0.0,1.91957592964172,1.0,0.0,8.8979959487915,3.01612949371338,0.0,-0.362432897090912,1.90711963176727,0.176776692271233,8.19718456268311,4.7674298286438,3.0,0.0,0.0,2.66581845283508,0.16666667163372,5.50829362869263,0.0,5.52602338790894,0.218080326914787,0.0,0.0,2.37209272384644,0.0,4.7468409538269,1.0,0.0,0.0,0.0,0.0,0.0,3.09187316894531,0.0,0.0,0.0,17.0526313781738,2.04244256019592 -InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,5.77777767181396,64.0,0.594861328601837,1.0,2.0,3.96000003814697,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,11.0003433227539,0.0,0.0,659.039978027344,0.0,0.0,0.0320750139653683,3.39741611480713,9.00868606567383,0.0,0.0,0.0,0.039283711463213,0.0,170.0,0.580947518348694,0.0,0.0,10.2958879470825,0.0,0.0,32.6803894042969,0.0,0.0,8.20757389068604,0.0,0.0,0.0,1015.64862060547,0.0,31.7858638763428,0.0,5.65989065170288,316.0,0.0,0.0,41.3203964233398,0.0,3.38220000267029,0.102062076330185,0.0,0.0,34.0891990661621,0.200000002980232,1.82041966915131,0.0,0.0,1125.796875,27.1707897186279,0.0,3.10698246955872,1.00565886497498,6.0,0.0,0.0721687823534012,1407.27368164062,4.80735492706299,0.0,0.447213590145111,0.0,1269.15893554688,0.0,0.0,0.0,0.0,1019.22009277344,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,76.4300003051758,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.797505617141724,7.15874099731445,0.0,0.0,3.44160127639771,0.0,0.0,4.0,0.152647241950035,0.0,0.0,0.0,0.0,-0.0835908800363541,0.0,10.4413108825684,0.0,0.0125428251922131,0.0,1.13090085983276,0.0,0.0,6.69961881637573,1.93680453300476,0.0,-0.0109102427959442,5.49251508712769,0.176776692271233,5.62237358093262,2.85430860519409,1.0,0.0,0.0,7.34266519546509,0.0,4.21332597732544,0.0,2.7887110710144,0.00173615640960634,0.0,0.0,6.21160078048706,0.0,3.11491703987122,5.0,0.0,0.0,0.0,0.0,0.0,2.0809338092804,0.0,0.0,1.0,12.0714282989502,0.985598564147949 -InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,6.07438039779663,78.0,0.992761492729187,0.0,2.0,3.49519896507263,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,0.0,0.0,0.25,0.0,9.82838535308838,0.0,0.0,660.039978027344,0.0,0.0,0.0945750176906586,0.379690766334534,6.05270099639893,0.0,0.0,0.0,0.10809437930584,0.0,238.0,0.0,0.0,0.0,4.45836496353149,0.0,0.0931186228990555,24.036678314209,0.0,0.0,3.29184412956238,0.0,0.0,0.0,1093.02758789062,0.0,21.6682167053223,0.0,2.21097350120544,459.0,0.0,0.0,29.3897457122803,0.0,1.46519470214844,0.185395404696465,0.0,0.0,31.3908805847168,0.0,0.568450570106506,0.0,0.0,1227.20629882812,21.8246440887451,0.0,1.25351905822754,0.28918269276619,2.0,0.0,0.203614637255669,1574.22058105469,5.0,0.0,1.70914804935455,6.0,1459.92895507812,0.0,0.0,0.0,0.0,1111.70959472656,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,1.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,6.45515155792236,1.0,3.0,8.00344467163086,0.0,0.0,3.0,0.322891980409622,0.0,0.0,0.0,0.0,-0.164527058601379,0.0,11.3804693222046,0.0,-0.0672471523284912,0.0,0.811611413955688,0.0,0.0,7.7708568572998,1.87561523914337,0.0,0.0325915552675724,0.943548083305359,0.0,6.64261770248413,2.97497844696045,1.0,0.0,0.0,1.20997631549835,0.19245009124279,5.33859014511108,0.0,3.57279539108276,0.109154462814331,0.0,0.0,1.28226053714752,0.0,4.31372308731079,5.0,0.0,0.0,0.0,0.0,0.0,3.08332085609436,0.0,0.0,1.0,12.4567470550537,1.59447717666626 -InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,7.78799343109131,144.0,3.99460816383362,0.0,7.0,3.80580282211304,0.685006737709045,0.0,1.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,10.7566661834717,0.0,0.944940805435181,0.0,0.0,0.0,0.0,0.0,14.9495706558228,0.129099443554878,0.0,2159.07006835938,0.0,0.0,0.215902388095856,0.959818780422211,9.3375186920166,0.0,0.0,0.288675129413605,0.357806622982025,0.0,558.0,0.0,1.0,0.0,7.38068819046021,0.16666667163372,0.193468108773232,30.9054145812988,1.0,0.0,5.49305438995361,0.0,0.0,0.0,1812.80004882812,0.0,32.0737266540527,0.0,3.94646501541138,1601.0,0.0,0.0,45.2606315612793,0.0,2.84948754310608,0.375888139009476,0.0,3.0,53.0220603942871,0.0,1.86750531196594,0.0,0.0,2209.5986328125,52.8895721435547,0.0,2.00016760826111,1.21023750305176,6.0,0.0,0.775881409645081,3108.82080078125,5.70043992996216,0.0,0.897316217422485,3.0,3467.37353515625,0.0,0.0,0.0,0.0,3099.75439453125,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,47.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.79376345872879,10.8488063812256,1.0,2.0,20.277099609375,0.0,0.0,7.0,0.659746408462524,0.0,0.0,0.0,0.0,-0.242021694779396,0.0,18.4219207763672,0.0,-0.129058614373207,0.0,1.97935700416565,2.0,0.0,12.4904022216797,4.92870712280273,0.0,-0.146106049418449,2.15444278717041,0.0,11.6332807540894,7.74906301498413,0.0,0.0,1.0,2.86790466308594,0.63663649559021,9.78349113464355,2.0,11.5133409500122,0.288331657648087,0.0,0.0,3.53887033462524,0.0,8.14951515197754,2.0,0.0,0.0,0.0,0.0,0.0,6.77823734283447,0.0,0.0,0.0,19.3222351074219,5.23650789260864 -InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,3.86776852607727,76.0,1.87205219268799,0.0,10.0,1.64828300476074,0.333333343267441,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.96549510955811,0.0,0.0,1114.02001953125,0.0,0.0,0.136803403496742,0.381720691919327,6.16923141479492,0.0,0.0,0.0,0.205669313669205,0.0,170.0,0.0,0.0,0.0,4.78169775009155,0.0,0.104056939482689,14.7199764251709,0.0,0.0,3.91961240768433,0.0,0.0,0.0,1050.43823242188,0.0,16.9971122741699,0.0,3.16491675376892,271.0,0.0,0.0,23.3294811248779,0.0,2.56391787528992,0.222222223877907,0.0,2.0,23.0247287750244,0.0,1.51187324523926,0.0,0.0,1243.03466796875,16.6647415161133,0.0,0.0,1.03820252418518,2.0,0.0,0.371211022138596,1743.30078125,4.80735492706299,0.0,0.0,6.0,1684.17346191406,0.0,0.0,0.0,0.0,1126.13073730469,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.732963860034943,14.8473701477051,0.0,2.0,8.50282955169678,0.0,0.0,4.0,0.162430375814438,0.0,0.0,0.0,0.0,-0.0821050181984901,0.0,9.38046932220459,0.0,-0.0609587766230106,0.0,0.605498850345612,0.0,0.0,6.94948959350586,1.82649207115173,0.0,0.0812335163354874,1.10406935214996,0.0,5.99413299560547,3.26907587051392,0.0,0.0,0.0,1.87841093540192,0.191638320684433,5.39393424987793,0.0,4.82355833053589,-0.0232678279280663,0.0,0.0,2.6114501953125,0.0,4.74499130249023,0.0,0.0,0.0,0.0,0.0,0.0,4.10802173614502,0.0,0.0,0.0,9.2421875,2.5777428150177 -InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,7.71349859237671,112.0,1.9277560710907,0.0,0.0,4.30839014053345,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.91424512863159,0.0,0.333333343267441,0.0,3.14734530448914,0.0,0.816496610641479,0.0,15.3877849578857,0.0,0.0,1059.05004882812,0.0,0.0,0.0555555559694767,1.32889437675476,8.3789529800415,0.0,0.0,0.0,0.136886715888977,0.0,337.0,0.0279508493840694,2.0,0.0,7.00961065292358,0.0,0.145252838730812,110.83959197998,1.0,0.0,4.21947526931763,0.0,0.0,0.0,1688.42395019531,0.0232923738658428,35.6337203979492,0.0,2.61257028579712,993.0,0.0,0.0,58.7098159790039,0.0,1.94318199157715,0.16666667163372,0.0,0.0,63.1484680175781,0.5,1.28193199634552,0.0,0.0,1951.64965820312,51.2867317199707,0.0,2.46885371208191,0.651617705821991,10.0,0.0,0.25,2718.20922851562,5.45943164825439,0.0,2.92173647880554,1.0,2865.59838867188,0.0,0.0,0.0,0.5,2612.85302734375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,36.0,2.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.688962519168854,8.69190216064453,1.0,1.0,15.5898456573486,0.0,0.0,2.0,0.402813315391541,0.0,0.0,3.26598644256592,0.0,-0.179166406393051,0.0,16.3280620574951,0.0,-0.100788466632366,0.0,2.07462286949158,1.0,0.0,10.335259437561,4.58840990066528,0.0,0.129028648138046,1.93664383888245,0.0962250456213951,9.81021308898926,6.98256731033325,1.0,0.0,0.0,2.17081260681152,0.733301997184753,7.67780923843384,1.0,9.56938934326172,0.0135192386806011,0.0,0.0,2.56192755699158,0.164266422390938,5.86328792572021,8.0,0.0,0.0,0.0,0.0,0.0,4.49943161010742,0.0,0.0,0.0,18.3402652740479,3.01444935798645 -InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,6.47750854492188,60.0,0.343443363904953,0.0,0.0,5.48096895217896,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.16666667163372,0.0,0.0,1.0,2.42946577072144,0.0,8.69799613952637,0.0,0.0,494.070007324219,0.0,0.0,0.0,0.348629206418991,4.01046085357666,0.0,0.0,0.0,0.0,0.0,159.0,0.0186432246118784,0.0,0.0,2.63429951667786,0.0,0.0,24.2972278594971,0.0,0.0,1.57733941078186,0.0,0.0,0.0,395.755310058594,0.0,24.7335586547852,0.0,0.75281822681427,332.0,0.0,0.0,28.4861698150635,0.0,0.340150713920593,0.0,0.0,0.0,24.47487449646,1.06486093997955,0.0879847630858421,0.0,0.0,409.79345703125,20.7845134735107,0.0,1.14297616481781,0.0461396239697933,2.0,0.0,0.0,493.082916259766,4.80735492706299,0.0,2.42946577072144,0.0,467.021514892578,0.0,0.0,0.0,0.0,411.927642822266,0.5,0.0,0.0,0.0,0.0,1.85314404964447,0.0,0.0,0.0,0.0,17.0,4.0,0.0,0.0,0.0,0.0,80.870002746582,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.870352923870087,0.0,1.0,2.0,2.0,0.0,0.0,1.0,0.831988573074341,0.0,0.0,0.0,0.0,-0.763272225856781,0.0,11.1902341842651,0.0,0.666885256767273,0.0,1.50412690639496,0.0,0.0,6.4696741104126,2.51063656806946,0.0,-0.412969946861267,0.552688717842102,0.176776692271233,5.57618522644043,3.20971894264221,4.0,0.0,0.0,0.579788684844971,0.0,4.05002927780151,2.0,2.57801580429077,0.215046420693398,0.0,0.0,0.43774488568306,0.0,2.31682276725769,0.0,0.0,0.0,0.0,0.0,0.0,1.12076044082642,0.0,0.0,0.0,14.0,0.520220041275024 -InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,15.3900003433228,78.0,0.828237235546112,0.0,12.0,19.0588226318359,0.0,0.0,0.0,0.888888895511627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0666666701436043,0.0,0.0,0.0,0.0,0.0,0.5,0.0,12.8791284561157,0.0,0.0,2120.05004882812,0.0,0.0,0.0,0.155502110719681,7.83915185928345,1.0,0.0,0.0,0.0,0.0,500.0,0.0,0.0,0.5,5.21602916717529,0.0,0.0,22.6289024353027,0.0,1.0,3.191890001297,0.0,0.0,0.0,917.392272949219,0.0,20.6610164642334,0.0,2.08023023605347,1296.0,0.0,0.0,23.0168952941895,0.0,1.3459450006485,0.0,0.0,0.0,18.1627388000488,0.0,0.863338470458984,0.0,0.0,906.078063964844,17.1627388000488,0.0,1.55799615383148,0.547972500324249,0.0,0.0,0.0,911.765502929688,5.32192802429199,0.0,0.5,10.0,825.555358886719,0.0,0.0,0.0,0.0,776.777709960938,0.470588237047195,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,1.0,0.0,1.0,0.0,0.0,88.1999969482422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.940823674201965,19.1782283782959,1.0,2.0,3.66455483436584,0.0,0.0,3.0,0.376236647367477,0.0,0.0,0.0,0.0,-0.257107794284821,0.0,15.0541954040527,0.0,0.106714904308319,0.0,0.816496610641479,0.0,0.0,9.62589740753174,0.577350258827209,0.0,-0.029239559546113,0.109956599771976,0.0,7.60768461227417,0.40824830532074,1.0,0.0,0.0,0.0777510553598404,0.0,4.31294870376587,1.0,0.288675129413605,-0.0077746300958097,0.0,0.0,0.0549782998859882,0.0,2.87293863296509,0.0,0.0,0.0,0.0,0.0,0.0,1.90647447109222,0.0,0.0,0.0,20.0,1.25969266891479 -InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,6.85714292526245,116.0,1.5067173242569,0.0,2.0,3.75308632850647,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.16666667163372,9.35554885864258,0.0,0.16666667163372,0.0,2.8096649646759,0.0,0.70710676908493,0.0,14.025710105896,0.512891709804535,0.0,1747.03002929688,0.458260327577591,0.0,0.636521816253662,1.81525766849518,7.71570062637329,0.0,0.0,0.16666667163372,0.697323858737946,0.0,413.0,0.16666667163372,3.0,0.0,7.16413450241089,0.547409534454346,0.311660498380661,24.3234062194824,2.0,0.0,4.71444368362427,0.0,0.0,0.574761152267456,1404.57263183594,0.0962250456213951,24.3283672332764,0.0,3.07025861740112,1112.0,0.0,1.0,34.7670211791992,0.0,1.94815766811371,1.19974839687347,0.0,0.0,34.6530113220215,2.43123912811279,0.93906831741333,1.0,1.0,1662.79724121094,35.4274826049805,0.0,4.64490032196045,0.461349844932556,2.0,0.0,1.58842551708221,2193.90478515625,5.45943164825439,0.0,10.9791650772095,3.0,1998.67712402344,0.0,0.0,0.0,1.94416129589081,1837.05407714844,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,5.0,0.0,0.0,0.0,0.0,43.3699989318848,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.97047746181488,1.44224953651428,1.0,5.0,9.47784423828125,0.0,0.0,5.0,0.415267020463943,0.0,0.0,0.822267234325409,0.0,-0.191579267382622,0.0,16.6543369293213,0.0,0.0566780343651772,0.0,2.4996120929718,3.0,0.0,10.1956129074097,4.51125478744507,0.0,-0.150567620992661,2.77576041221619,0.16666667163372,10.0808916091919,6.90394163131714,1.0,0.0,0.0,3.13606452941895,0.55313503742218,7.43176794052124,2.0,8.90266704559326,0.108615897595882,0.0,0.0,3.37407088279724,0.136082768440247,6.13484001159668,0.0,0.0,0.0,0.0,0.0,0.0,4.42717266082764,0.0,0.0,0.0,18.3402652740479,2.44903612136841 -InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,11.2534627914429,132.0,2.24048924446106,0.0,3.0,8.09951305389404,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.43569183349609,0.0,0.0,0.0,1.08554196357727,0.0,0.825481832027435,0.0,14.9542226791382,0.0,0.0,1602.07995605469,0.0,0.0,0.0492943525314331,0.572224676609039,8.43760871887207,0.0,0.0,0.0,0.0422228537499905,0.0,754.0,0.0134987309575081,1.0,0.0,5.73746776580811,0.0,0.0553561411798,34.963996887207,0.0,0.0,3.49682211875916,0.0,0.0,0.0,1268.95690917969,0.00449957698583603,32.4023704528809,0.0,2.00204133987427,2356.0,0.0,0.0,49.2327117919922,0.0,1.24787724018097,0.16666667163372,0.0,0.0,45.8591232299805,0.142857149243355,0.628140270709991,0.0,0.0,1413.791015625,39.268424987793,0.0,3.235999584198,0.361430644989014,8.0,0.0,0.218443363904953,1821.85241699219,5.75488758087158,0.0,2.03771543502808,3.0,1778.56481933594,0.0,0.0,0.0,0.140028014779091,1533.22863769531,0.5,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,1.0,0.0,37.0,2.0,0.0,0.0,0.0,0.0,57.6500015258789,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.96159416437149,8.97106170654297,3.0,1.0,14.4580173492432,0.0,0.0,4.0,0.888810396194458,1.0,0.0,1.54814040660858,0.0,-0.519438922405243,0.0,19.8635959625244,0.0,0.0494445040822029,0.0,2.59413981437683,1.0,0.0,12.7910432815552,4.1889476776123,0.0,0.0263792183250189,0.878164649009705,0.288675129413605,11.8921804428101,4.94328117370605,3.0,0.0,3.0,0.883155941963196,0.599679350852966,8.64403343200684,1.0,5.85124635696411,0.0218576788902283,0.0,0.0,0.870188176631927,0.144337564706802,6.19739151000977,7.0,0.0,0.0,0.0,0.0,0.0,4.8188362121582,0.0,0.0,0.0,23.2806129455566,3.2749879360199 -InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,10.6837606430054,134.0,2.05769515037537,0.0,1.0,6.77953815460205,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.50270652770996,0.0,1.42381393909454,0.0,0.0,0.0,1.35477125644684,0.0,15.4249572753906,0.0,0.0,1147.11999511719,0.0,0.0,0.0422115363180637,0.854319393634796,8.62839984893799,1.0,0.0,0.0,0.0666891485452652,0.0,594.0,0.0361295826733112,1.0,0.0,6.10556173324585,0.0,0.120112083852291,46.9272727966309,0.0,0.0,3.94491815567017,0.0,0.0,0.0,1806.12231445312,0.0104297120124102,42.0036354064941,0.0,2.69532346725464,1958.0,0.0,0.0,56.650691986084,0.0,1.61581027507782,0.151374712586403,0.0,0.0,60.8938331604004,0.0714285746216774,0.833499372005463,0.0,0.0,2075.74853515625,70.6746368408203,0.0,1.77243030071259,0.437546759843826,6.0,0.0,0.254045605659485,2872.88916015625,5.75488758087158,0.0,2.2487781047821,0.0,2935.6591796875,0.0,0.0,0.0,0.0,2834.44995117188,0.5,0.0,0.0,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,41.0,2.0,0.0,0.0,0.0,0.0,,5.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.932336449623108,3.80727863311768,3.0,2.0,9.51453399658203,0.0,0.0,2.0,0.927502512931824,2.0,0.0,0.0,0.0,-0.677612900733948,0.0,20.0267333984375,0.0,0.595542311668396,0.0,2.52571153640747,0.0,0.0,12.7623872756958,4.28867101669312,1.0,-0.673881828784943,1.43145215511322,0.20412415266037,11.806921005249,7.63889122009277,2.0,0.0,0.0,1.94524192810059,0.428855359554291,8.6237850189209,3.0,10.0953178405762,0.336980193853378,0.0,0.0,2.07078218460083,0.0833333358168602,7.60611152648926,5.0,0.0,0.0,0.0,0.0,0.0,5.2673864364624,0.0,0.0,0.0,23.2806129455566,3.36389565467834 -InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,9.97229957580566,130.0,1.85989797115326,0.0,0.0,6.26086950302124,0.0,0.0,1.0,0.857142865657806,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.50270652770996,0.0,1.42381393909454,0.0,0.0,0.0,1.35477125644684,0.0,14.7140941619873,0.0,0.0,1466.11999511719,0.0,0.0,0.0486111119389534,0.838079810142517,8.19360637664795,3.0,0.0,0.0,0.0766307339072227,0.0,542.0,0.0323152802884579,1.0,0.0,5.99102210998535,0.0,0.114717841148376,38.5745086669922,0.0,0.0,3.98130059242249,0.0,0.0,0.0,1742.07409667969,0.00932861771434546,39.3842658996582,0.0,2.70116305351257,1753.0,0.0,0.0,51.8659400939941,0.0,1.64937102794647,0.151374712586403,0.0,0.0,56.3227310180664,0.325904011726379,0.816033720970154,0.0,0.0,2007.33544921875,61.3842811584473,0.0,1.47186672687531,0.393464684486389,5.0,0.0,0.254045605659485,2789.96411132812,5.70043992996216,0.0,4.031494140625,0.0,2829.662109375,0.0,0.0,0.0,0.0,2677.94946289062,0.461538463830948,0.0,0.0,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,40.0,3.0,0.0,0.0,0.0,0.0,,2.0,3.63872194290161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.930810153484344,3.96540641784668,1.0,3.0,6.484206199646,0.0,0.0,2.0,0.958904266357422,0.0,0.0,0.0,0.0,-0.79074764251709,0.0,19.3196258544922,0.0,0.756403386592865,0.0,2.52571153640747,2.0,0.0,12.2623872756958,4.35770654678345,0.0,-0.682878851890564,1.44807934761047,0.20412415266037,11.4264936447144,7.58908128738403,2.0,0.0,0.0,1.95552241802216,0.428855359554291,8.52371883392334,3.0,9.99205493927002,0.253541797399521,0.0,0.0,2.08239483833313,0.0833333358168602,7.23944282531738,4.0,0.0,0.0,0.0,0.0,0.0,5.13594055175781,0.0,0.0,0.0,22.2908096313477,3.26269459724426 -InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,5.18559551239014,68.0,1.31503546237946,0.0,2.0,2.53439998626709,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.03301525115967,0.0,0.0,659.02001953125,0.0,0.0,0.0518340393900871,0.227670907974243,4.83316898345947,1.0,0.0,0.0,0.0697323083877563,0.0,181.0,0.0,2.0,0.0,3.24216079711914,0.0,0.0448895953595638,14.7199764251709,0.0,0.333333343267441,2.24942445755005,2.0,0.0,0.0,878.76318359375,0.0,15.498556137085,0.0,1.58639764785767,303.0,0.0,0.0,19.6647415161133,0.0,1.0926661491394,0.151374712586403,0.0,0.0,19.8585433959961,0.0,0.547699630260468,0.0,0.0,997.880737304688,15.664740562439,0.0,0.0,0.304065406322479,8.0,0.0,0.251375645399094,1307.78039550781,4.80735492706299,0.0,0.0,0.0,1254.86938476562,0.0,0.0,0.0,0.0,893.270324707031,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.715348660945892,11.5796747207642,0.0,0.0,11.696270942688,0.0,0.0,2.0,0.0859493538737297,0.0,0.0,0.0,0.0,-0.0323376543819904,0.0,9.80311870574951,0.0,-0.0379227101802826,0.0,0.469416111707687,0.0,0.0,6.91501474380493,1.38068211078644,0.0,0.033585824072361,0.559204041957855,0.0,5.54160308837891,2.42886900901794,0.0,0.0,0.0,0.819384932518005,0.136082768440247,4.65166854858398,0.0,3.37284302711487,-0.00319017819128931,0.0,0.0,0.943503081798553,0.0,3.89639210700989,7.0,0.0,0.0,0.0,0.0,0.0,3.22507834434509,0.0,0.0,0.0,10.5155553817749,1.9576632976532 -InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,7.70914125442505,128.0,2.75215911865234,0.0,2.0,4.41145849227905,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.63197565078735,0.0,0.0,0.0,1.62648916244507,0.0,0.0,0.0,13.2544221878052,0.0,0.0,1384.05004882812,0.0,0.0,0.0971205905079842,0.905696094036102,7.80398797988892,0.0,0.0,0.0,0.138195022940636,0.0,436.0,0.0134987309575081,3.0,0.0,6.26265668869019,0.0,0.15186819434166,29.640588760376,2.0,0.0,4.49364709854126,0.0,0.0,0.0,1554.7275390625,0.00449957698583603,28.5760021209717,0.0,3.27712106704712,1293.0,0.0,0.0,45.2480430603027,0.0,2.46219682693481,0.240950956940651,0.0,1.0,44.3176345825195,0.0,1.35810506343842,0.0,0.0,1845.10021972656,43.0372848510742,0.0,2.32601118087769,0.859463512897491,10.0,0.0,0.323965907096863,2608.62280273438,5.58496236801147,0.0,1.54308187961578,0.0,2713.142578125,0.0,0.0,0.0,0.142857149243355,2445.97290039062,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,39.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.480845600366592,13.6788625717163,0.0,1.0,20.3938236236572,0.0,0.0,3.0,0.490348100662231,0.0,0.0,2.08726143836975,0.0,-0.250023633241653,0.0,17.3196258544922,0.0,-0.0114829326048493,0.0,2.59698700904846,2.0,0.0,11.3591918945312,4.52014017105103,0.0,-0.0509561449289322,1.70571434497833,0.288675129413605,11.1511268615723,6.60102605819702,0.0,0.0,3.0,2.31763672828674,0.726230323314667,8.50010204315186,1.0,9.81948852539062,0.158872187137604,0.0,0.0,3.09368753433228,0.144337564706802,6.98111391067505,9.0,0.0,0.0,0.0,0.0,0.0,6.01499891281128,0.0,0.0,0.0,18.7810649871826,3.6217052936554 -InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,8.58950614929199,122.0,2.16802096366882,0.0,1.0,5.49702548980713,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.7000994682312,0.0,0.5,0.0,1.44224953651428,0.0,0.816496610641479,0.0,13.0192022323608,0.0,0.0,744.090026855469,0.0,0.0,0.0481125228106976,0.66884708404541,7.05687046051025,0.0,0.0,0.0,0.0795264393091202,0.0,467.0,0.0134987309575081,1.0,0.0,4.97187566757202,0.0,0.100262925028801,39.6767501831055,0.0,0.0,3.21019530296326,0.0,0.0,0.0,1229.35681152344,0.00449957698583603,31.2985782623291,0.0,2.08590865135193,1442.0,0.0,0.0,50.2506294250488,0.0,1.3685896396637,0.136082768440247,0.0,0.0,51.5329284667969,0.0,0.679407715797424,0.0,0.0,1423.57836914062,48.326343536377,0.0,1.40093696117401,0.347134828567505,11.0,0.0,0.285683363676071,1953.25732421875,5.58496236801147,0.0,1.05623698234558,0.0,1988.42944335938,0.0,0.0,0.0,0.0909090936183929,1695.23815917969,0.5,0.0,0.0,0.0,0.0,0.25,0.0,0.0,1.0,0.0,37.0,1.0,0.0,0.0,0.0,0.0,52.5999984741211,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.78461104631424,5.48673915863037,0.0,0.0,14.3522424697876,0.0,0.0,3.0,0.622854709625244,0.0,0.0,1.50522947311401,0.0,-0.285691052675247,0.0,17.9054126739502,0.0,-0.046412356197834,0.0,2.75293874740601,0.0,0.0,11.2185640335083,4.60834836959839,1.0,0.0102788805961609,1.14801645278931,0.288675129413605,10.9847717285156,6.10168695449829,2.0,0.0,3.0,1.30554282665253,0.754987955093384,7.87338829040527,2.0,8.04668807983398,0.0681882053613663,0.0,0.0,1.46037209033966,0.144337564706802,6.20285034179688,6.0,0.0,0.0,0.0,0.0,0.0,4.93690824508667,0.0,0.0,0.0,20.3136005401611,3.40746545791626 -InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,5.18559551239014,66.0,0.611921787261963,0.0,1.0,3.59183669090271,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.87917613983154,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,8.89706134796143,0.0,0.0,142.070007324219,0.0,0.0,0.0161374304443598,0.564293265342712,4.49948740005493,0.0,0.0,0.0,0.0614824593067169,0.0,168.0,0.0,0.0,0.0,3.4028058052063,0.0,0.112873218953609,39.8216552734375,0.0,0.0,2.13063788414001,0.0,0.0,0.0,792.083740234375,0.0,21.5159511566162,0.0,1.20427596569061,318.0,0.0,0.0,34.1896324157715,0.0,0.772702872753143,0.0555555559694767,0.0,0.0,43.8817253112793,0.0,0.340672612190247,0.0,0.0,885.427856445312,32.6141510009766,0.0,0.0,0.111640796065331,3.0,0.0,0.205950379371643,1158.06457519531,4.80735492706299,0.0,0.0,0.0,1056.5751953125,0.0,0.0,0.0,0.0,679.586242675781,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.911290049552917,0.25,3.0,1.0,4.59175682067871,0.0,0.0,1.0,0.544802665710449,1.0,0.0,0.0,0.0,-0.255913019180298,0.0,10.7151784896851,0.0,-0.126059740781784,0.0,1.28202176094055,0.0,0.0,6.50290775299072,2.33358860015869,3.0,0.185315892100334,1.00232315063477,0.0,6.1345329284668,2.55570721626282,1.0,0.0,0.0,0.980071365833282,0.284517794847488,4.30905485153198,1.0,3.85326457023621,-0.128822922706604,0.0,0.0,1.25393283367157,0.0,2.90312910079956,1.0,0.0,0.0,0.0,0.0,0.0,2.36031723022461,0.0,0.0,0.0,12.0714282989502,1.38072717189789 -InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,3.80622839927673,58.0,0.242502436041832,0.0,1.0,1.85950410366058,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.08364343643188,0.0,2.35033822059631,0.0,0.0,0.0,1.70639371871948,0.0,5.96715831756592,0.0,0.0,268.059997558594,0.0294627826660872,0.0,0.055390790104866,0.335568726062775,3.1958475112915,0.0,0.0,0.0,0.0584451928734779,0.0,109.0,0.0,0.0,0.0,2.30967831611633,0.0,0.0604817979037762,16.6468143463135,0.0,0.0,1.4760023355484,0.0,0.0,0.0785674229264259,472.321624755859,0.0,14.3246440887451,0.0,0.822777032852173,188.0,0.0,0.0,21.4274806976318,0.0,0.387654721736908,0.281063169240952,0.0,0.0,24.3035507202148,0.0,0.139851212501526,0.0,0.0,540.219787597656,15.3159589767456,0.0,0.0,0.0297298952937126,2.0,0.0,0.449220955371857,734.853393554688,4.58496236801147,0.0,0.0,2.0,612.085998535156,0.0,0.0,0.0,0.0,359.198211669922,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.865849673748016,0.0,1.0,3.0,2.00685381889343,0.0,0.0,1.0,0.63394683599472,0.0,0.0,0.0,0.0,-0.168417930603027,0.0,9.30096530914307,0.0,-0.218943372368813,0.0,0.992387473583221,2.0,0.0,5.57458591461182,2.75469398498535,0.0,0.0723711773753166,0.61109459400177,0.0,4.98060655593872,3.75595569610596,1.0,0.0,0.0,0.649395048618317,0.42198634147644,4.42106199264526,1.0,4.68645620346069,-0.0212198682129383,0.0,0.0,0.56864470243454,0.0,2.81999206542969,0.0,0.0,0.0,0.0,0.0,0.0,1.81742203235626,0.0,0.0,0.0,10.0833330154419,0.876710474491119 -InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,3.40828394889832,46.0,0.240562617778778,0.0,0.0,1.99111115932465,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.5,0.0,0.0,0.0,0.0,0.0,5.24221324920654,0.0,0.0,199.029998779297,0.0,0.0,0.0277777779847383,0.20114566385746,2.79375624656677,0.0,0.0,0.0,0.0299263969063759,0.0,76.0,0.0,1.0,0.0,1.89240300655365,0.0,0.0372324176132679,11.9089260101318,0.0,0.0,1.19119846820831,0.0,0.0,0.0,449.891967773438,0.0,10.8303689956665,0.0,0.691772222518921,114.0,0.0,0.0,14.7710237503052,0.0,0.355156183242798,0.0833333358168602,0.0,0.0,13.8269233703613,0.0,0.104194834828377,0.0,0.0,493.364807128906,10.6014852523804,0.0,0.0,0.0317815840244293,5.0,0.0,0.131445854902267,616.551086425781,4.32192802429199,0.0,0.0,0.0,511.944854736328,0.0,0.0,0.0,0.0,256.833312988281,0.400000005960464,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,63.3199996948242,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.804683804512024,3.96540641784668,1.0,1.0,5.55315780639648,0.0,0.0,0.0,0.215010762214661,0.0,0.0,0.0,0.0,-0.104750737547874,0.0,7.56047773361206,0.0,0.0243179220706224,0.0,0.705118358135223,0.0,0.0,4.71521425247192,1.49826681613922,0.0,-0.0614637583494186,0.373803436756134,0.0,4.16961240768433,2.17455840110779,0.0,0.0,0.0,0.38775846362114,0.232307806611061,3.03412985801697,1.0,2.13370633125305,0.034843273460865,0.0,0.0,0.304398387670517,0.0,2.33534574508667,4.0,0.0,0.0,0.0,0.0,0.0,1.34171581268311,0.0,0.0,0.0,8.10000038146973,0.565641164779663 -InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,8.13148307800293,124.0,2.37953448295593,0.0,4.0,5.25,0.908560276031494,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.288675129413605,4.13085174560547,0.0,1.44224953651428,0.0,1.65458810329437,0.0,0.0,0.0,12.8761119842529,0.20412415266037,0.0,1129.09997558594,0.0,0.0,0.131026595830917,0.792937934398651,7.43707180023193,0.0,0.0,0.288675129413605,0.161929473280907,0.0,344.0,0.0134987309575081,1.0,0.0,5.76447439193726,0.20412415266037,0.114049226045609,32.6839714050293,1.0,0.0,3.48698663711548,0.0,0.0,0.0,1241.14343261719,0.00449957698583603,29.7901458740234,0.0,2.42873668670654,1212.0,0.0,0.0,44.4582748413086,0.0,1.75879836082458,0.206930264830589,0.0,1.0,46.3630905151367,0.0,1.10155487060547,0.0,0.0,1482.58923339844,54.2169647216797,0.0,1.86821699142456,0.591061413288116,5.0,0.0,0.309608340263367,1981.23522949219,5.58496236801147,0.0,0.977589190006256,3.0,2254.93408203125,0.0,0.0,0.0,0.125,2305.02514648438,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,38.0,1.0,0.0,0.0,0.0,0.0,71.5199966430664,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.817428529262543,6.14874696731567,0.0,0.0,12.1425800323486,0.0,0.0,4.0,0.4652219414711,0.0,0.0,1.43882024288177,0.0,-0.204799607396126,0.0,18.0685501098633,0.0,0.0224138014018536,0.0,2.93109703063965,1.0,0.0,11.1460838317871,4.66341161727905,0.0,0.0936954021453857,1.214390873909,0.288675129413605,11.1552791595459,6.3134708404541,0.0,0.0,3.0,1.68843078613281,0.851455628871918,7.28762435913086,4.0,10.0939531326294,-0.0350714512169361,0.0,0.0,2.19697690010071,0.144337564706802,5.72664833068848,2.0,0.0,0.0,0.0,0.0,0.0,5.14957237243652,0.0,0.0,0.0,20.3136005401611,4.06251955032349 -InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,5.36507940292358,72.0,0.787346482276917,0.0,1.0,3.22560000419617,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.53404712677002,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,8.64113235473633,0.0,0.0,190.080001831055,0.0,0.0,0.0139754246920347,0.508093118667603,4.332848072052,0.0,0.0,0.0,0.0507496558129787,0.0,181.0,0.0,0.0,0.0,3.18774819374084,0.0,0.131667032837868,34.9709358215332,0.0,0.25,2.09870171546936,0.0,0.0,0.0,768.039245605469,0.0,21.312183380127,0.0,1.11214649677277,372.0,0.0,0.0,33.5544319152832,0.0,0.595783889293671,0.0453609228134155,0.0,0.0,46.314998626709,0.0,0.308638602495193,0.0,0.0,872.111694335938,34.1774024963379,0.0,0.0,0.103565268218517,3.0,0.0,0.213518694043159,1177.1787109375,4.90689039230347,0.0,0.0,0.0,1144.91320800781,0.0,0.0,0.0,0.0,740.218811035156,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.922160387039185,0.0,3.0,1.0,2.14426136016846,0.0,0.0,1.0,0.615800738334656,1.0,0.0,0.0,0.0,-0.265105962753296,0.0,11.5854215621948,0.0,-0.140970304608345,0.0,1.38796746730804,0.0,0.0,6.93042802810669,3.08845400810242,2.0,0.109528243541718,1.02563977241516,0.0,6.52161312103271,3.92510628700256,1.0,0.0,1.0,1.10239863395691,0.454530030488968,5.08916997909546,1.0,5.56965589523315,-0.0290017742663622,0.0,0.0,1.18374264240265,0.0,3.26132869720459,0.0,0.0,0.0,0.0,0.0,0.0,2.39483785629272,0.0,0.0,0.0,13.0666666030884,1.51464402675629 -InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.51999998092651,36.0,0.0,,0.0,1.79999995231628,0.0,,,0.666666686534882,0.0,0.0,,0.0,0.0,,,0.0,0.333333343267441,,0.0,0.0,0.0,,0.0,,5.0206446647644,0.0,0.0,140.020004272461,0.0,,0.0277777779847383,0.285207271575928,2.67698907852173,0.0,,0.0,0.0475345477461815,,58.0,0.0,0.0,0.0,1.98798704147339,0.0,0.0,16.0727424621582,0.0,0.0,1.12198138237,0.0,,0.0,411.37646484375,0.0,10.1179227828979,0.0,0.588768482208252,62.0,,0.0,14.2358455657959,,0.440440118312836,0.0833333358168602,,,11.2358455657959,0.0,0.095069095492363,0.0,0.0,436.046875,4.11792278289795,0.0,0.0,0.0,6.0,,0.16666667163372,513.993774414062,4.0,,0.0,0.0,341.955291748047,,,,0.0,91.2741775512695,0.400000005960464,1.0,,,0.0,0.0,0.0,,0.0,0.0,7.0,0.0,,0.0,,,26.0200004577637,2.0,0.0,,,0.0,,,0.0,,,0.606096148490906,3.30192732810974,0.0,0.0,5.65685415267944,,,0.0,0.0410009883344173,,0.0,0.0,,-0.0123502882197499,,5.98312759399414,,-0.00201437715440989,0.0,0.577350258827209,0.0,,3.78769373893738,0.816496610641479,,-0.0010634494246915,0.329329013824463,0.0,3.3650438785553,0.760079681873322,,,,0.259733587503433,0.0,2.30453038215637,,1.13807117938995,-0.0180799681693316,,,0.316126346588135,0.0,1.4267463684082,4.0,,0.0,,,0.0,1.30473780632019,,,,6.125,0.333333343267441 -InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,2.22222232818604,22.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.1418514251709,0.0,0.0,5.03999996185303,0.0,0.0,0.0,3.21428561210632,5.32092571258545,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,8.96403408050537,0.0,10.3316326141357,448.554656982422,0.0,0.0,6.42857122421265,0.0,0.0,0.0,1556.37353515625,0.0,43.2636795043945,0.0,0.0,29.0,0.0,0.0,265.541015625,0.0,0.0,0.0,0.0,0.0,446.554656982422,0.0,0.0,0.0,0.0,1504.93591308594,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1472.36682128906,3.58496260643005,0.0,0.0,0.0,745.617614746094,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.63480269908905,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.0143147800117731,0.0,0.0,0.0,0.0,-0.00477159349247813,0.0,5.154700756073,0.0,-0.00715739000588655,0.0,0.666666686534882,0.0,0.0,2.64273452758789,1.33333337306976,0.0,0.00477159349247813,16.2994041442871,0.0,2.48803377151489,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,6.0,0.0 -InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,4.47258996963501,78.0,0.93675309419632,0.0,1.0,2.24000000953674,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.117851130664349,1.65096366405487,0.0,0.0,0.0,2.38110160827637,0.0,0.816496610641479,0.0,8.89595317840576,0.235702261328697,0.0,690.030029296875,0.0883883461356163,0.0,0.194558545947075,0.613547742366791,5.08189058303833,0.0,0.0,0.20412415266037,0.216861382126808,0.0,211.0,0.0589255653321743,1.0,0.0,3.72301459312439,0.439826399087906,0.141058772802353,17.3234062194824,1.0,0.0,2.53556561470032,0.0,0.0,0.185892507433891,765.213562011719,0.0196418557316065,17.6604595184326,0.0,1.56783843040466,378.0,0.0,0.0,22.7670211791992,0.0,0.912188827991486,0.692402184009552,0.0,0.0,23.2093982696533,0.16666667163372,0.44832056760788,0.0,0.0,896.080688476562,19.6567363739014,0.0,2.58189058303833,0.229254543781281,5.0,0.0,0.922494471073151,1097.31420898438,4.90689039230347,0.0,1.94416129589081,1.0,1037.65637207031,0.0,0.0,0.0,0.894427180290222,805.167236328125,0.444444447755814,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,1.0,0.0,20.0,2.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.851412236690521,5.69588470458984,1.0,1.0,5.84420585632324,0.0,0.0,3.0,0.46637150645256,0.0,0.0,2.0800838470459,0.0,-0.228901341557503,0.0,10.8889055252075,0.0,-0.0797488838434219,0.0,1.19065701961517,1.0,0.0,7.1816873550415,2.58098244667053,0.0,0.128975421190262,1.10687875747681,0.117851130664349,6.41732883453369,3.88031935691833,2.0,0.0,0.0,1.29663181304932,0.395695686340332,5.11124563217163,1.0,4.85832357406616,-0.0559870675206184,0.0,0.0,1.30037224292755,0.0589255653321743,3.92504262924194,5.0,0.0,0.0,0.0,0.0,0.0,2.65130281448364,0.0,0.0,0.0,11.484375,1.47336196899414 -InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,8.29369831085205,186.0,5.416428565979,0.0,1.0,3.37035131454468,0.0,0.0,5.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.2554893493652,0.0,5.04098844528198,0.0,9.8627405166626,0.0,0.0,0.0,17.6565856933594,0.0,0.0,2372.10009765625,0.0,0.0,0.0923945754766464,1.87493407726288,9.97025489807129,0.0,0.0,0.0,0.267828583717346,0.0,582.0,0.096824586391449,6.0,0.0,8.96185398101807,0.0,0.637144446372986,38.9157295227051,2.0,0.0,7.00558853149414,0.0,0.0,0.0,2743.00634765625,0.0678079873323441,38.321475982666,0.200000002980232,5.48943710327148,2350.0,0.0,0.0,64.6975860595703,0.0,4.17581415176392,0.171475127339363,0.0,1.0,88.2319030761719,0.650697648525238,2.8578634262085,0.0,0.0,3484.29223632812,98.5991744995117,0.0,2.06384205818176,1.92368590831757,8.0,0.0,0.660680532455444,5654.87744140625,6.0,0.0,8.43919086456299,2.0,6900.216796875,0.0,0.0,0.0,1.59069108963013,6625.544921875,0.454545468091965,1.0,0.0,0.0,0.25,0.0,0.0,0.0,1.0,0.0,76.0,3.0,0.0,0.0,0.0,0.0,181.619995117188,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.835121393203735,2.40685200691223,1.0,8.0,12.9168510437012,0.0,0.0,1.0,0.846275269985199,0.0,0.0,2.26532769203186,0.0,-0.1579450070858,0.0,23.9113311767578,0.0,-0.084120087325573,0.0,3.92550897598267,2.0,0.0,14.7725210189819,10.2653741836548,0.0,-0.253435164690018,4.17410087585449,0.262891709804535,15.2437801361084,18.6380615234375,0.0,0.0,0.0,6.37066555023193,1.96559751033783,13.5286750793457,3.0,30.5482654571533,-0.0936982557177544,0.0,0.0,9.1393928527832,0.286477595567703,12.2058353424072,3.0,0.0,0.0,0.0,0.0,0.0,9.79553890228271,0.0,0.0,0.0,25.1036739349365,7.41565561294556 -InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,3.20000004768372,20.0,0.0,0.0,1.0,5.33333349227905,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,4.47081708908081,0.0,0.0,114.040000915527,0.0,0.0,0.0,0.111803397536278,2.8913471698761,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,0.0,1.5194103717804,0.0,0.0,13.9738206863403,0.0,0.0,0.803438544273376,0.0,0.0,0.0,74.9427642822266,0.0,12.6378469467163,0.0,0.370425850152969,32.0,0.0,0.0,9.23433876037598,0.0,0.0,0.0,0.0,0.0,5.24302339553833,0.0,0.0,0.0,0.0,65.1851119995117,2.66418385505676,0.0,1.0,0.0,0.0,0.0,0.0,53.243824005127,3.58496260643005,0.0,0.0,0.0,34.7199935913086,0.0,0.0,0.0,0.0,18.3927516937256,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,70.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.383322209119797,0.0,0.0,0.0,0.0,-0.331193804740906,0.0,4.99156379699707,0.0,0.191814437508583,0.0,0.40824830532074,0.0,0.0,2.77005553245544,0.288675129413605,0.0,-0.0394734553992748,0.079056940972805,0.0,2.18252205848694,0.288675129413605,1.0,0.0,0.0,0.079056940972805,0.0,0.866025388240814,1.0,0.0,-0.0128082726150751,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0 -InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,7.63888883590698,46.0,0.16666667163372,0.0,5.0,5.32544374465942,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.11574077606201,0.0,0.0,768.030029296875,0.0,0.0,0.0,0.223606795072556,5.65990447998047,0.0,0.0,0.0,0.0,0.0,116.0,0.0,0.0,0.0,3.90123462677002,0.0,0.0559016987681389,19.2622108459473,0.0,0.0,2.30688452720642,0.0,0.0,0.0,721.189575195312,0.0,15.1702184677124,0.0,1.6610734462738,220.0,0.0,0.0,19.2254848480225,0.0,1.05626559257507,0.0,0.0,1.0,17.8344020843506,0.451168537139893,0.499101728200912,0.0,0.0,736.148559570312,17.5020313262939,0.0,4.58965730667114,0.193649172782898,0.0,0.0,0.0,808.208618164062,4.58496236801147,0.0,0.825481832027435,2.0,810.279907226562,0.0,0.0,0.0,0.0,697.434143066406,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,3.0,0.0,0.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.658535718917847,3.58146524429321,0.0,1.0,2.12570738792419,0.0,0.0,6.0,0.208221346139908,0.0,0.0,0.0,0.0,-0.177008062601089,0.0,9.39734077453613,0.0,0.14406281709671,0.0,0.402368932962418,0.0,0.0,5.75674867630005,1.02022004127502,0.0,-0.0693128257989883,0.577858865261078,0.0,4.10338878631592,1.44280898571014,0.0,0.0,0.0,0.871702790260315,0.117851130664349,2.86768674850464,1.0,1.65829122066498,-0.00612780265510082,0.0,0.0,1.02500665187836,0.0,2.14599895477295,0.0,0.0,0.0,0.0,0.0,0.0,1.26007962226868,0.0,0.0,1.0,12.0,0.477670907974243 -InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,7.92000007629395,116.0,1.59969186782837,0.0,0.0,4.9886622428894,0.908560276031494,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,6.35979080200195,0.0,1.44224953651428,0.0,1.81712055206299,0.0,0.0,0.0,12.9179286956787,0.0,0.0,1015.09997558594,0.0,0.0,0.020833333954215,1.06794381141663,6.69856309890747,0.0,0.0,0.0,0.0383675172924995,0.0,275.0,0.0134987309575081,1.0,0.0,5.46984958648682,0.0,0.253803461790085,31.6839733123779,0.0,0.0,3.16128253936768,0.0,0.0,0.0,1227.88500976562,0.00449957698583603,27.7901458740234,0.0,2.42342233657837,1042.0,0.0,0.0,45.7906455993652,0.0,1.3601850271225,0.0555555559694767,0.0,1.0,46.8645324707031,1.88988161087036,0.729861319065094,0.0,0.0,1451.73327636719,55.2169647216797,0.0,1.60000002384186,0.331843882799149,5.0,0.0,0.124002821743488,2089.86694335938,5.52356195449829,0.0,7.77664518356323,2.0,2355.82861328125,0.0,0.0,0.0,0.571428596973419,2339.4501953125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,39.0,4.0,0.0,0.0,0.0,0.0,71.5199966430664,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.832382380962372,0.5,0.0,0.0,5.60793161392212,0.0,0.0,5.0,0.463155657052994,0.0,0.0,1.0,0.0,-0.196247428655624,0.0,18.1103668212891,0.0,0.00787213258445263,0.0,3.33808398246765,2.0,0.0,10.3738040924072,5.45274448394775,0.0,0.0899641513824463,1.78220582008362,0.288675129413605,10.9928312301636,7.7232494354248,0.0,0.0,3.0,2.66484522819519,1.05515933036804,7.02354145050049,4.0,11.4156951904297,-0.0273882932960987,0.0,0.0,2.92824816703796,0.144337564706802,5.75495624542236,2.0,0.0,0.0,0.0,0.0,0.0,4.68422794342041,0.0,0.0,0.0,21.043478012085,3.88191843032837 -InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,6.18549346923828,98.0,1.95164883136749,0.0,0.0,3.98615908622742,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.34162521362305,0.0,0.0,0.0,1.99053585529327,0.0,0.0,0.0,13.3656196594238,0.0,0.0,499.049987792969,0.0,0.0,0.0555555559694767,2.48497605323792,7.34349346160889,0.0,0.0,0.0,0.095069095492363,0.0,290.0,0.420848786830902,2.0,0.0,7.31953859329224,0.0,0.326477825641632,57.5637664794922,1.0,0.0,3.8926100730896,0.0,0.0,0.0,1673.93530273438,0.105212196707726,29.7586860656738,0.0,2.88878059387207,678.0,0.0,0.0,65.800422668457,0.0,1.95020616054535,0.16666667163372,0.0,0.0,47.5173721313477,0.0,1.02205514907837,0.0,0.0,1946.03723144531,55.3243217468262,0.0,0.0,0.878574252128601,10.0,0.0,0.262891709804535,2693.67822265625,5.24792766571045,0.0,0.0,0.0,2666.55395507812,0.0,0.0,0.0,0.0,2458.00244140625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.674894511699677,8.69190216064453,0.0,0.0,15.6241292953491,0.0,0.0,1.0,0.181655734777451,0.0,0.0,2.30940103530884,0.0,-0.0869998782873154,0.0,14.0436058044434,0.0,-0.0154476864263415,0.0,2.37293410301208,1.0,0.0,8.8760290145874,3.20785856246948,5.0,0.012772997841239,2.37673115730286,0.288675129413605,8.93171310424805,5.42788887023926,0.0,0.0,0.0,3.64608716964722,0.38490018248558,6.13676261901855,0.0,7.53105354309082,0.0449863858520985,0.0,0.0,4.33341360092163,0.0962250456213951,5.08907318115234,8.0,0.0,0.0,0.0,0.0,0.0,4.08747339248657,0.0,0.0,0.0,15.3900003433228,2.3177433013916 -InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,4.34911251068115,86.0,1.37829053401947,0.0,0.0,2.20415234565735,0.0,0.0,0.0,0.75,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.14734530448914,0.0,0.944940805435181,0.0,0.0,0.0,0.0,0.0,9.42581939697266,0.0,0.0,601.059997558594,0.0,0.0,0.0520142391324043,0.855325043201447,5.69731140136719,1.0,0.0,0.0,0.0994400382041931,0.0,179.0,0.0323152802884579,1.0,0.0,4.71716976165771,0.0,0.233161211013794,25.1711368560791,0.0,0.0,3.21429538726807,0.0,0.0,0.0,1261.48596191406,0.00932861771434546,27.1703758239746,0.0,2.48804807662964,382.0,0.0,0.0,36.074161529541,0.0,1.39613258838654,0.122617043554783,0.0,1.0,41.2214813232422,0.5,0.823575437068939,0.0,0.0,1496.51354980469,37.2580032348633,0.0,1.34275674819946,0.45406386256218,5.0,0.0,0.303125232458115,2227.17749023438,5.0,0.0,2.87443280220032,1.0,2239.96362304688,0.0,0.0,0.0,0.0,1770.99816894531,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.792617559432983,3.96540641784668,1.0,1.0,6.01872634887695,0.0,0.0,2.0,0.341001242399216,0.0,0.0,0.0,0.0,-0.259424895048141,0.0,11.9222850799561,0.0,0.276938706636429,0.0,1.97523474693298,1.0,0.0,7.43235731124878,3.58151912689209,0.0,-0.261385858058929,1.65964698791504,0.20412415266037,7.53001356124878,7.44410753250122,0.0,0.0,0.0,2.54656839370728,0.530697226524353,5.61856079101562,3.0,9.46625232696533,0.0714824572205544,0.0,0.0,2.71830129623413,0.0680413842201233,5.48128986358643,4.0,0.0,0.0,0.0,0.0,0.0,3.3772406578064,0.0,0.0,0.0,12.4567470550537,2.36492729187012 -InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,9.0,136.0,2.08709526062012,0.0,1.0,5.51770114898682,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.16666667163372,5.31624794006348,0.0,0.0,0.0,2.38249540328979,0.0,0.534522473812103,0.0,15.8600549697876,0.512891709804535,0.0,2266.03002929688,0.407229274511337,0.0,0.572006940841675,1.68096351623535,9.0121431350708,0.0,0.0,0.16666667163372,0.598720610141754,0.0,644.0,0.16666667163372,2.0,0.0,7.73906850814819,0.547409534454346,0.193447262048721,28.3234062194824,2.0,0.0,4.76929140090942,0.0,0.0,0.496193736791611,1597.27319335938,0.0962250456213951,29.6604595184326,0.0,3.09532594680786,1945.0,0.0,1.0,40.0991134643555,0.0,2.11736416816711,1.1257266998291,0.0,0.0,37.6530113220215,1.62865054607391,0.959482610225677,0.0,0.0,1850.11791992188,36.9851036071777,0.0,4.95191383361816,0.458404421806335,12.0,0.0,1.37706232070923,2330.04858398438,5.70043992996216,0.0,6.24484920501709,0.0,2140.37939453125,0.0,0.0,0.0,2.0,1986.35803222656,0.466666668653488,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,34.0,4.0,0.0,0.0,0.0,0.0,35.5299987792969,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.636061012744904,13.4274263381958,1.0,2.0,16.5227203369141,0.0,0.0,5.0,0.394652277231216,0.0,0.0,1.5474466085434,0.0,-0.227085039019585,0.0,18.7338409423828,0.0,0.0654188469052315,0.0,2.38108277320862,2.0,0.0,12.3750476837158,3.77821469306946,0.0,-0.0492792539298534,2.22246408462524,0.16666667163372,11.7762222290039,5.5912127494812,2.0,0.0,0.0,2.40153884887695,0.282117545604706,8.62395191192627,1.0,7.23982620239258,-0.0530009195208549,0.0,0.0,2.70212411880493,0.136082768440247,7.03526210784912,9.0,0.0,0.0,0.0,0.0,0.0,5.55336618423462,0.0,0.0,0.0,20.7270412445068,3.16624927520752 -InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,4.67999982833862,70.0,1.34748339653015,0.0,0.0,2.53439998626709,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.67269611358643,0.0,0.0,0.0,0.0,0.0,0.5,0.0,7.6894268989563,0.0,0.0,494.049987792969,0.0360843911767006,0.0,0.0855818763375282,0.249712124466896,4.22248554229736,2.0,0.0,0.0,0.0905647873878479,0.0,185.0,0.0,0.0,0.0,2.85259318351746,0.0,0.020833333954215,16.6289024353027,0.0,0.0,1.9336199760437,0.0,0.0,0.0962250456213951,733.778747558594,0.0,16.99338722229,0.0,1.29321253299713,314.0,0.0,0.0,23.626106262207,0.0,0.795491576194763,0.287457466125488,0.0,0.0,19.491943359375,0.0,0.39181986451149,0.0,0.0,842.078369140625,15.878604888916,0.0,0.534522473812103,0.223214328289032,6.0,0.0,0.397697448730469,1135.83813476562,4.80735492706299,0.0,0.970983564853668,0.0,912.434448242188,0.0,0.0,0.0,0.0,655.700012207031,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,1.0,0.0,0.0,0.0,0.0,,2.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.892311334609985,3.96540641784668,0.0,1.0,5.61932992935181,0.0,0.0,0.0,0.402431428432465,0.0,0.0,0.0,0.0,-0.397355079650879,0.0,9.96625518798828,0.0,0.360863924026489,0.0,0.826132595539093,1.0,0.0,6.79202508926392,1.70845210552216,0.0,-0.295625060796738,0.483388423919678,0.0,5.89116859436035,2.593590259552,1.0,0.0,0.0,0.637202382087708,0.0833333358168602,4.77128791809082,0.0,3.10000276565552,0.218632310628891,0.0,0.0,0.604162633419037,0.0,3.78574156761169,4.0,0.0,0.0,0.0,0.0,0.0,2.86263370513916,0.0,0.0,0.0,10.5155553817749,1.83369731903076 -InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,8.39273357391357,116.0,1.4756852388382,0.0,0.0,5.5,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.09288930892944,0.0,0.944940805435181,0.0,0.0,0.0,0.412740916013718,0.0,13.5314903259277,0.0,0.0,1094.10998535156,0.0,0.0,0.0486111119389534,0.887907803058624,7.69405603408813,3.0,0.0,0.0,0.0942388847470284,0.0,446.0,0.0323152802884579,0.0,0.0,5.84090280532837,0.0,0.148494318127632,41.7383232116699,0.0,0.0,3.91054916381836,0.0,0.0,0.0,1637.87683105469,0.00932861771434546,37.339729309082,0.0,2.6632125377655,1268.0,0.0,0.0,50.3307647705078,0.0,1.45293772220612,0.151374712586403,0.0,0.0,57.7764625549316,0.200000002980232,0.72405070066452,0.0,0.0,1873.62878417969,56.3707275390625,0.0,0.764521598815918,0.344167679548264,6.0,0.0,0.289266437292099,2577.07470703125,5.52356195449829,0.0,2.71335864067078,0.0,2492.36206054688,0.0,0.0,0.0,0.0,2231.55932617188,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.0,2.0,0.0,0.0,0.0,0.0,,2.0,3.63872194290161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.603503525257111,3.96540641784668,0.0,2.0,5.2049355506897,0.0,0.0,2.0,0.707091867923737,0.0,0.0,0.0,0.0,-0.598640203475952,0.0,17.0351696014404,0.0,0.618896842002869,0.0,2.38962864875793,2.0,0.0,10.8136987686157,3.82744979858398,1.0,-0.718420326709747,1.56691825389862,0.20412415266037,10.3543910980225,7.00676155090332,1.0,0.0,0.0,2.12365484237671,0.367851138114929,7.44093608856201,2.0,8.21118927001953,0.61362761259079,0.0,0.0,2.04141855239868,0.0833333358168602,6.60300874710083,4.0,0.0,0.0,0.0,0.0,0.0,4.18325662612915,0.0,0.0,0.0,19.3263893127441,2.72118449211121 -InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,5.671875,58.0,0.514425337314606,0.0,2.0,3.70370364189148,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.16666667163372,0.0,0.0,0.0,0.577350258827209,0.0,7.48732471466064,0.0,0.0,469.029998779297,0.0,0.0,0.0277777779847383,0.199535593390465,4.19900417327881,0.0,0.0,0.0,0.0263114888221025,0.0,172.0,0.0,1.0,0.0,2.68279314041138,0.0,0.0138888889923692,15.3234071731567,0.0,0.0,1.54028749465942,0.0,0.0,0.0,577.852966308594,0.0,14.3283681869507,0.0,0.875606000423431,274.0,0.0,0.0,18.434928894043,0.0,0.562857329845428,0.0833333358168602,0.0,0.0,17.6567363739014,0.0,0.239338234066963,0.0,0.0,622.098754882812,12.9925518035889,0.0,1.53778803348541,0.0983586758375168,5.0,0.0,0.131445854902267,752.699890136719,4.70043992996216,0.0,0.552604734897614,1.0,669.858520507812,0.0,0.0,0.0,0.0,463.675109863281,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.560598909854889,5.03405094146729,1.0,1.0,8.10121250152588,0.0,0.0,2.0,0.326969474554062,0.0,0.0,0.0,0.0,-0.202349692583084,0.0,9.68179798126221,0.0,0.0776524692773819,0.0,0.6910440325737,0.0,0.0,6.23638200759888,1.42846834659576,0.0,-0.00718582887202501,0.327908039093018,0.0,5.13946437835693,1.67441380023956,1.0,0.0,0.0,0.329024136066437,0.117851130664349,3.87827062606812,1.0,2.04430079460144,-0.00793563667684793,0.0,0.0,0.336629718542099,0.0,2.6167004108429,4.0,0.0,0.0,0.0,0.0,0.0,2.04807662963867,0.0,0.0,0.0,11.0769233703613,1.20447516441345 -InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,1.0,20.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.27964496612549,0.0,0.0,4.03999996185303,0.0,0.0,0.0,1.4578629732132,1.88982236385345,0.0,0.0,0.0,0.0,0.0,12.0,0.275510191917419,0.0,0.0,2.57142853736877,0.0,0.0,29.6403045654297,0.0,0.0,0.0,0.0,0.0,0.0,198.49528503418,0.0,10.4369974136353,0.0,0.0,16.0,0.0,0.0,40.1453018188477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,189.3271484375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,190.608612060547,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.616935908794403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.222923904657364,0.0,0.0,0.0,0.0,-0.173871904611588,0.0,4.5,0.0,0.0624099485576153,0.0,2.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0 -InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,5.55765581130981,78.0,1.07689714431763,0.0,0.0,4.42361116409302,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,1.21644043922424,0.0,0.0,0.0,8.78493499755859,0.0,0.0,489.059997558594,0.0,0.0,0.0277777779847383,0.560337424278259,4.42716836929321,0.0,0.0,0.0,0.0263114888221025,0.0,200.0,0.0134987309575081,1.0,0.0,3.35431790351868,0.0,0.080435648560524,22.0005779266357,0.0,0.0,1.80258059501648,0.0,0.0,0.0,706.29638671875,0.00449957698583603,18.9083728790283,0.0,0.967251718044281,457.0,0.0,0.0,31.0507774353027,0.0,0.630167424678802,0.0833333358168602,0.0,1.0,26.3179130554199,0.5,0.270296722650528,0.0,0.0,784.760131835938,21.8196353912354,0.0,1.40537643432617,0.14745432138443,5.0,0.0,0.100592233240604,1021.42913818359,5.0,0.0,1.65096366405487,0.0,933.098510742188,0.0,0.0,0.0,0.28571429848671,731.449401855469,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,21.0,2.0,0.0,0.0,0.0,0.0,35.8300018310547,2.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.76752495765686,3.53277564048767,0.0,1.0,5.77497339248657,0.0,0.0,1.0,0.468754917383194,0.0,0.0,1.51967132091522,0.0,-0.378765612840652,0.0,12.3449354171753,0.0,0.24727563560009,0.0,2.283522605896,0.0,0.0,7.30354881286621,3.39971566200256,0.0,-0.0835680961608887,0.73736035823822,0.288675129413605,7.55258321762085,3.26556587219238,0.0,0.0,3.0,0.559092283248901,0.668714940547943,4.85074377059937,0.0,4.3537712097168,-0.103376008570194,0.0,0.0,0.601892173290253,0.144337564706802,3.08958840370178,4.0,0.0,0.0,0.0,0.0,0.0,2.51276445388794,0.0,0.0,0.0,14.0625,1.39882230758667 -InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,7.40816307067871,52.0,0.301776707172394,0.0,5.0,6.12244892120361,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,10.4726762771606,0.0,0.0,805.049987792969,0.0,0.0,0.0,1.09599328041077,7.33403301239014,0.0,0.0,0.0,0.0,0.0,138.0,0.16778901219368,0.0,0.0,6.33054780960083,0.0,0.0,32.4548568725586,0.0,0.0,5.16705656051636,0.0,0.0,0.0,790.868957519531,0.0,32.3120613098145,0.0,3.89250564575195,276.0,0.0,0.0,39.5359992980957,0.0,2.96262621879578,0.0,0.0,0.0,30.4156894683838,0.409913837909698,1.43813097476959,0.0,0.0,822.57568359375,25.4972801208496,0.0,4.15736055374146,0.740656554698944,0.0,0.0,0.0,928.455749511719,4.70043992996216,0.0,0.0,2.0,893.053466796875,0.0,0.0,0.0,0.0,784.805786132812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,3.0,0.0,0.0,0.0,0.0,86.7099990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.661527037620544,2.89720273017883,0.0,0.0,0.0,0.0,0.0,6.0,0.286580353975296,0.0,0.0,0.0,0.0,-0.242748066782951,0.0,10.1568546295166,0.0,0.2088283598423,0.0,0.926776707172394,0.0,0.0,6.1819806098938,1.43566012382507,0.0,-0.118126168847084,1.8405876159668,0.176776692271233,4.76776695251465,2.17049503326416,1.0,0.0,0.0,2.75828766822815,0.0,3.12132024765015,1.0,2.00888347625732,-0.00190092669799924,0.0,0.0,2.76215481758118,0.0,2.18566012382507,0.0,0.0,0.0,0.0,0.0,0.0,1.45710682868958,0.0,0.0,2.0,13.0,0.592830061912537 -InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,4.83555555343628,100.0,2.16496467590332,0.0,2.0,2.40000009536743,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.67623996734619,0.0,0.0,0.0,1.67081260681152,0.0,0.0,0.0,9.32060432434082,0.0,0.0,594.059997558594,0.10416666418314,0.0,0.145582914352417,0.55030745267868,5.5963716506958,1.0,0.0,0.0,0.162817075848579,0.0,246.0,0.0119047621265054,1.0,0.0,4.34232664108276,0.0,0.104725830256939,23.2730026245117,2.0,0.25,3.23851728439331,0.0,0.0,0.201184466481209,981.357421875,0.0,22.9904937744141,0.0,2.42321848869324,555.0,0.0,0.0,38.5317687988281,0.0,1.42742276191711,0.493120849132538,0.0,0.0,31.6523418426514,0.0,0.812174081802368,0.0,0.0,1186.80590820312,31.0123291015625,0.0,0.0,0.47149869799614,5.0,0.0,0.789246201515198,1728.79443359375,5.16992521286011,0.0,0.0,0.0,1542.90002441406,0.0,1.0,0.0,0.0,1354.5654296875,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.868324398994446,4.87876176834106,0.0,0.0,12.2839937210083,0.0,0.0,2.0,0.61980938911438,0.0,0.0,1.32454168796539,0.0,-0.47565495967865,0.0,12.7507123947144,0.0,0.274719446897507,0.0,1.94868838787079,2.0,0.0,8.60528469085693,3.24401473999023,0.0,-0.10408503562212,1.15677285194397,0.25,8.35424041748047,5.9260950088501,2.0,0.0,2.0,1.69709599018097,0.247193872928619,6.66306924819946,0.0,8.07156562805176,0.0108337011188269,0.0,0.0,1.81945860385895,0.0,6.06377601623535,3.0,0.0,0.0,0.0,0.0,0.0,4.66369438171387,0.0,0.0,0.0,13.0050001144409,3.0883526802063 -InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,4.0,42.0,0.0,0.0,0.0,3.70247936248779,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,1.0,0.70710676908493,0.0,7.10682487487793,0.0,0.0,271.059997558594,0.0,0.0,0.0,0.587174296379089,4.25034856796265,0.0,0.0,0.0,0.0,0.0,70.0,0.0612678863108158,0.0,0.0,3.18897604942322,0.0,0.0,24.4615612030029,0.0,0.0,2.13226652145386,0.0,0.0,0.0,367.042053222656,0.0,24.2630100250244,0.0,1.02398812770844,122.0,0.0,0.0,26.8959255218506,0.0,0.354670852422714,0.0,0.0,0.0,20.346492767334,0.646330416202545,0.0,0.0,0.0,374.647430419922,15.4393062591553,0.0,0.0,0.0,0.0,0.0,0.0,444.134765625,4.32192802429199,0.0,1.19055080413818,0.0,382.892211914062,0.0,0.0,0.0,0.0,268.755554199219,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,3.0,0.0,0.0,0.0,0.0,94.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.678141891956329,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.417277187108994,0.0,0.0,0.0,0.0,-0.369916975498199,0.0,8.19867038726807,0.0,0.349547892808914,0.0,1.33502495288849,0.0,0.0,4.53782272338867,1.94841480255127,0.0,-0.282145082950592,1.01645171642303,0.176776692271233,4.11573791503906,2.64946508407593,1.0,0.0,0.0,1.08075726032257,0.0,2.608154296875,1.0,1.86913502216339,0.11801590025425,0.0,0.0,0.594219148159027,0.0,1.5242737531662,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,1.0,10.0,0.0 -InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,8.13148307800293,124.0,2.19868588447571,0.0,0.0,5.25,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,6.48384094238281,0.0,1.62865054607391,0.0,1.50699305534363,0.0,0.730296730995178,0.0,12.2593088150024,0.0,0.0,472.100006103516,0.0,0.0,0.0481125228106976,0.727733850479126,6.53469562530518,0.0,0.0,0.0,0.0817336365580559,0.0,465.0,0.0134987309575081,2.0,0.0,4.89344024658203,0.0,0.116858467459679,40.4512176513672,0.0,0.0,3.17750811576843,0.0,0.0,0.0,1216.50219726562,0.00449957698583603,31.2985782623291,0.0,2.01516962051392,1421.0,0.0,0.0,51.6930084228516,0.0,1.30798602104187,0.136082768440247,0.0,0.0,52.8098297119141,0.0,0.613401293754578,0.0,0.0,1424.49877929688,49.9362373352051,0.0,0.0,0.331163734197617,10.0,0.0,0.276854544878006,1982.07556152344,5.58496236801147,0.0,0.0,0.0,2007.41613769531,0.0,0.0,0.0,0.0,1684.88427734375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,80.6699981689453,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.83555680513382,4.52188587188721,1.0,1.0,14.4383792877197,0.0,0.0,1.0,0.671149611473083,0.0,0.0,1.46579539775848,0.0,-0.316678464412689,0.0,18.0685501098633,0.0,0.0776693597435951,0.0,3.05568814277649,0.0,0.0,11.0912427902222,5.11621618270874,1.0,0.0330509319901466,1.24337410926819,0.288675129413605,11.3438882827759,6.55718564987183,1.0,0.0,3.0,1.37565720081329,0.878584921360016,7.9840874671936,3.0,9.29257202148438,-0.3865966796875,0.0,0.0,1.51420867443085,0.144337564706802,6.15186405181885,6.0,0.0,0.0,0.0,0.0,0.0,5.14406204223633,0.0,0.0,0.0,20.3136005401611,3.12564563751221 -InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,5.36507940292358,74.0,1.38631558418274,,0.0,2.76543211936951,0.0,,1.0,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,3.14734530448914,,0.0,0.0,0.0,,0.5,,8.3441276550293,0.0,0.0,519.030029296875,0.0,,0.0518340393900871,0.255252510309219,4.62404251098633,0.0,,0.0,0.0675251036882401,,194.0,0.0,2.0,0.0,3.08552765846252,0.0,0.0410666055977345,16.9089260101318,0.0,0.0,2.14216327667236,2.0,,0.0,846.215026855469,0.0,17.3286457061768,0.0,1.42868208885193,362.0,,0.0,23.5455856323242,,0.969816863536835,0.151374712586403,,0.0,23.1587371826172,0.0,0.464180260896683,0.0,0.0,968.264526367188,18.9928302764893,0.0,1.07576775550842,0.250395506620407,8.0,,0.251375645399094,1294.69812011719,4.90689039230347,,1.01626551151276,0.0,1243.97448730469,0.0,0.0,,0.0,913.325561523438,0.5,0.0,,,0.0,0.0,0.0,,0.0,0.0,21.0,1.0,0.0,0.0,,,41.8199996948242,1.0,0.0,,,0.0,,0.0,0.0,,1.0,0.699252307415009,8.73702907562256,0.0,1.0,11.1401453018188,,,0.0,0.27905410528183,0.0,0.0,0.0,,-0.258491635322571,0.0,10.6733617782593,,0.199997544288635,0.0,0.75809121131897,0.0,0.0,7.30886173248291,1.81439781188965,,-0.0879223123192787,0.570337891578674,0.0,6.14849710464478,2.83498930931091,1.0,,0.0,0.765579283237457,0.136082768440247,5.12524175643921,0.0,3.97108125686646,0.00060497474623844,,,0.857429087162018,0.0,4.04780149459839,7.0,0.0,0.0,,,0.0,3.36411070823669,,,,11.484375,2.09264492988586 -InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.34375,30.0,0.0,,0.0,1.5,0.0,,,0.333333343267441,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,,0.0,,4.5206446647644,0.0,0.0,102.01000213623,0.0,,0.0320750139653683,0.188982233405113,2.4776303768158,,,0.0,0.0363696478307247,,45.0,0.0,0.0,0.0,1.73200392723083,0.0,0.0,14.7127532958984,0.0,0.0,0.985086858272552,0.0,,0.0,338.915740966797,0.0,8.95173740386963,0.0,0.560145676136017,42.0,,0.0,11.9034748077393,,0.31843826174736,0.102062076330185,,,8.90347480773926,0.0,0.0727392956614494,0.0,0.0,351.276214599609,2.95173740386963,0.0,0.0,0.0,6.0,,0.102062076330185,386.591156005859,3.80735492706299,,0.0,0.0,229.686569213867,,,,0.0,38.188850402832,0.25,0.0,,,0.0,0.0,0.0,,0.0,0.0,5.0,0.0,,0.0,,,0.0,1.0,0.0,,,0.0,,,0.0,,,0.436286270618439,6.08364343643188,0.0,0.0,3.04182171821594,,,0.0,0.0253398139029741,,,0.0,,-0.00822960771620274,,5.11288404464722,,-0.0041178073734045,0.0,0.288675129413605,0.0,,3.3938467502594,0.40824830532074,,-0.000310150673612952,0.218217894434929,0.0,2.74318218231201,0.433012694120407,,,,0.188982233405113,0.0,1.89384686946869,,0.40824830532074,-1.23409672596608e-05,,,0.145478591322899,0.0,1.30671286582947,5.0,,0.0,,,0.0,0.901047587394714,,,,5.14285707473755,0.20412415266037 -InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,7.35626983642578,154.0,4.49253940582275,0.0,11.0,3.33615493774414,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.27739477157593,0.0,0.409913837909698,0.0,5.83534479141235,0.0,0.0,0.0,17.6223011016846,0.0,0.0,4198.02978515625,0.0833333358168602,0.0,0.393634557723999,2.44885730743408,11.6528759002686,0.0,0.0,0.0,0.943473696708679,0.0,603.0,0.235702261328697,0.0,0.0,11.2231683731079,0.0,1.02234101295471,29.3234062194824,6.0,0.0,10.211859703064,0.0,0.0,0.0833333358168602,2401.64306640625,0.203263133764267,30.9962768554688,0.0,8.7630443572998,1772.0,0.0,2.0,49.1028366088867,0.0,7.03657674789429,0.393634557723999,0.0,0.0,54.328369140625,0.520020961761475,5.27171230316162,0.0,0.0,2983.21728515625,49.328369140625,0.0,7.54717350006104,4.11148309707642,0.0,0.0,0.976046919822693,4688.267578125,5.75488758087158,0.0,6.02293872833252,12.0,5092.56982421875,0.0,0.0,0.0,2.11247396469116,4363.2294921875,0.5,0.0,0.0,0.0,0.25,0.0,0.0,0.0,2.0,0.0,53.0,3.0,0.0,0.0,0.0,0.0,57.5299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.866847097873688,13.497633934021,1.0,1.0,25.3226547241211,0.0,0.0,3.0,0.267301738262177,0.0,0.0,7.3121509552002,0.0,-0.116824418306351,0.0,19.3969764709473,0.0,-0.0112868472933769,0.0,2.95213150978088,7.0,0.0,12.7536916732788,6.93012809753418,0.0,-0.00525162275880575,6.48212814331055,0.235702261328697,12.7133007049561,11.8592329025269,0.0,0.0,0.0,11.4271841049194,1.02234101295471,10.8875417709351,1.0,17.4724674224854,-0.000274349440587685,0.0,0.0,16.3264007568359,0.203263133764267,9.24518871307373,0.0,0.0,0.0,0.0,0.0,0.0,7.76904773712158,0.0,0.0,0.0,20.2800006866455,5.68195104598999 -InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,10.6837606430054,136.0,2.50060105323792,0.0,3.0,5.75778532028198,0.142857149243355,0.0,0.0,0.875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.24218940734863,0.0,0.0,0.0,0.0,0.0,0.908560276031494,0.0,15.9787864685059,0.0,0.0,1899.07995605469,0.0645497217774391,0.0,0.114182732999325,0.675431251525879,8.90849208831787,1.0,0.0,0.0,0.145061954855919,0.0,665.0,0.0,1.0,0.0,6.35760688781738,0.0,0.0734880417585373,38.8905944824219,0.0,0.0,4.47845315933228,0.0,0.0,0.117851130664349,1679.76818847656,0.0,34.6886711120605,0.0,2.99605178833008,2067.0,0.0,0.0,48.3285636901855,0.0,1.93850481510162,0.318041384220123,0.0,2.0,50.1582832336426,0.200000002980232,1.08461558818817,0.0,0.0,1934.95239257812,45.8195114135742,0.0,2.77119731903076,0.601916432380676,11.0,0.0,0.441747069358826,2607.95239257812,5.75488758087158,0.0,2.05043816566467,1.0,2534.701171875,0.0,0.0,0.0,0.0,2282.53393554688,0.466666668653488,0.0,0.0,0.0,0.0,0.669432938098907,0.0,0.0,0.0,0.0,40.0,2.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.855323314666748,12.3567848205566,0.0,1.0,16.3070964813232,0.0,0.0,3.0,0.705131709575653,0.0,0.0,0.0,0.0,-0.448169529438019,0.0,19.2254047393799,0.0,0.0666452944278717,0.0,1.50066709518433,1.0,0.0,13.1177234649658,3.73083829879761,1.0,0.138980746269226,1.32937717437744,0.0,11.202486038208,5.7233247756958,3.0,0.0,0.0,1.67420542240143,0.303155303001404,9.61874580383301,1.0,7.30600070953369,-0.152998298406601,0.0,0.0,1.77848434448242,0.0,7.59929370880127,8.0,0.0,0.0,0.0,0.0,0.0,5.8189582824707,0.0,0.0,0.0,21.7027339935303,3.78682804107666 -InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,3.80622839927673,56.0,0.0,0.0,0.0,2.77777767181396,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,1.0,1.0,1.63299322128296,0.0,8.82214546203613,0.0,0.0,229.080001831055,0.0,0.0,0.0,2.16845107078552,4.27369785308838,0.0,0.0,0.0,0.0,0.0,86.0,0.447214275598526,0.0,0.0,4.76484298706055,0.0,0.377528458833694,43.8865509033203,0.0,0.0,2.31156826019287,0.0,0.0,0.0,528.940979003906,0.132213309407234,26.7360820770264,0.0,1.21872746944427,185.0,0.0,0.0,56.8170166015625,0.0,0.538121998310089,0.0,0.0,0.0,51.2801818847656,0.25,0.0,0.0,0.0,579.542602539062,41.0520553588867,0.0,0.0,0.0,0.0,0.0,0.0,764.9052734375,4.58496236801147,0.0,0.666666686534882,0.0,659.521057128906,0.0,0.0,0.0,0.5,464.619964599609,0.400000005960464,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,18.0,2.0,0.0,0.0,0.0,0.0,65.5699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.530198156833649,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.704494714736938,0.0,0.0,0.0,0.0,-0.361801147460938,0.0,9.99156379699707,0.0,0.00805314723402262,0.0,2.31294894218445,1.0,0.0,5.27602100372314,4.10631465911865,3.0,-0.225631818175316,2.17930173873901,0.433012694120407,5.44885015487671,5.50168991088867,2.0,0.0,0.0,2.579829454422,0.709305644035339,3.95977830886841,1.0,5.88670253753662,0.352173954248428,0.0,0.0,2.66908669471741,0.216506347060204,1.90775752067566,0.0,0.0,0.0,0.0,0.0,0.0,0.61237245798111,0.0,0.0,0.0,12.0,0.0 -InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,8.58501815795898,102.0,2.29967975616455,0.0,3.0,4.48753452301025,0.0,0.0,2.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.17979383468628,0.0,0.16666667163372,0.0,0.0,0.0,0.577350258827209,0.0,12.1523876190186,0.0,0.0,1344.06994628906,0.0322748608887196,0.0,0.0956167653203011,0.34454944729805,6.85977077484131,1.0,0.0,0.0,0.12275443226099,0.0,360.0,0.0,0.0,0.0,4.55622959136963,0.0,0.0646115019917488,24.7633590698242,0.0,0.0,3.08841872215271,0.0,0.0,0.0785674229264259,1243.20520019531,0.0,24.8240356445312,0.0,2.01892852783203,944.0,0.0,0.0,34.2592124938965,0.0,1.29169356822968,0.295360922813416,0.0,1.0,34.4853324890137,0.0909090936183929,0.744679570198059,0.0,0.0,1436.88830566406,36.3665313720703,0.0,2.31448364257812,0.439144015312195,6.0,0.0,0.509192645549774,1978.05712890625,5.39231729507446,0.0,1.78482556343079,2.0,1958.98767089844,0.0,0.0,0.0,0.0,1813.93151855469,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.944940805435181,0.0,0.0,1.5,0.0,0.0,0.0,0.0,2.0,0.782184898853302,5.97891187667847,0.0,2.0,9.36579990386963,0.0,0.0,2.0,0.563475012779236,0.0,0.0,0.0,0.0,-0.564393401145935,0.0,15.2422761917114,0.0,0.566846787929535,0.0,1.10490465164185,1.0,0.0,10.16823387146,2.64256739616394,0.0,-0.520853102207184,0.781716525554657,0.0,8.50371170043945,4.56873512268066,1.0,0.0,0.0,1.13643515110016,0.247525274753571,6.93421602249146,0.0,6.4831428527832,0.440394252538681,0.0,0.0,1.28214597702026,0.0,5.66351318359375,4.0,0.0,0.0,0.0,0.0,0.0,4.46563529968262,0.0,0.0,0.0,17.3553714752197,3.27417540550232 -InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,8.90909099578857,112.0,2.03072142601013,0.0,4.0,5.5,0.908560276031494,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.53277564048767,0.0,1.44224953651428,0.0,1.63299322128296,0.0,0.0,0.0,12.7255487442017,0.0,0.0,790.109985351562,0.0,0.0,0.020833333954215,0.588813781738281,7.01411056518555,0.0,0.0,0.0,0.0383675172924995,0.0,309.0,0.0134987309575081,1.0,0.0,4.92907810211182,0.0,0.114049226045609,39.3967247009277,0.0,0.0,3.12361669540405,0.0,0.0,0.0,1184.12048339844,0.00449957698583603,29.7418823242188,0.0,2.28157877922058,1082.0,0.0,0.0,45.4100112915039,0.0,1.5752956867218,0.0555555559694767,0.0,1.0,47.4729919433594,0.0,0.927684962749481,0.0,0.0,1376.68359375,56.1204414367676,0.0,1.78549027442932,0.411104530096054,5.0,0.0,0.124002821743488,1908.01538085938,5.52356195449829,0.0,0.777652323246002,1.0,2167.85717773438,0.0,0.0,0.0,0.125,2153.13745117188,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,37.0,1.0,0.0,0.0,0.0,0.0,71.5199966430664,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.818180620670319,4.84461307525635,0.0,0.0,8.86262512207031,0.0,0.0,5.0,0.516446053981781,0.0,0.0,1.37001347541809,0.0,-0.220529720187187,0.0,17.7840919494629,0.0,-0.0224957801401615,0.0,2.72697305679321,0.0,0.0,10.6284465789795,4.56718683242798,1.0,0.163731664419174,1.13761103153229,0.288675129413605,10.2648763656616,6.19432258605957,0.0,0.0,3.0,1.60648703575134,0.851455628871918,6.90275955200195,4.0,9.86476612091064,-0.0129569862037897,0.0,0.0,2.05003142356873,0.144337564706802,5.49538612365723,2.0,0.0,0.0,0.0,0.0,0.0,4.86656904220581,0.0,0.0,0.0,21.043478012085,3.78215932846069 -InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,2.93877553939819,48.0,0.111111111938953,0.0,0.0,1.75,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.73205089569092,0.0,0.0,439.010009765625,0.0,0.0,0.020833333954215,0.516346037387848,3.44337558746338,0.0,0.0,0.0,0.0745281279087067,0.0,80.0,0.0,3.0,0.0,2.79305505752563,0.0,0.131445854902267,10.3599882125854,0.0,0.0,1.88237142562866,0.0,0.0,0.0,575.280090332031,0.0,10.1661853790283,0.0,0.982852399349213,111.0,0.0,0.0,14.3323707580566,0.0,0.630813658237457,0.0555555559694767,0.0,0.0,13.498556137085,0.766309440135956,0.205973982810974,0.0,0.0,632.276123046875,6.33237028121948,0.0,2.44948983192444,0.0328614637255669,3.0,0.0,0.222222223877907,832.702697753906,4.32192802429199,0.0,5.42161178588867,0.0,699.80517578125,0.0,0.0,0.0,0.0,288.913543701172,0.400000005960464,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,3.0,0.0,0.0,0.0,0.0,26.0200004577637,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.509430050849915,0.333333343267441,0.0,0.0,5.65685415267944,0.0,0.0,3.0,0.0189050417393446,0.0,0.0,0.0,0.0,-0.00777870789170265,0.0,7.72361469268799,0.0,-0.00169519090559334,0.0,0.942809045314789,0.0,0.0,4.60906076431274,2.15380668640137,0.0,0.000671955232974142,1.01162731647491,0.0,4.380539894104,2.17273211479187,0.0,0.0,0.0,0.882540822029114,0.333333343267441,3.42994904518127,0.0,3.37359476089478,0.0014538960531354,0.0,0.0,1.17420744895935,0.0,2.10210156440735,2.0,0.0,0.0,0.0,0.0,0.0,1.57683420181274,0.0,0.0,0.0,8.10000038146973,0.601579308509827 -InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,1.0,20.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.52371573448181,0.0,0.0,4.03999996185303,0.0,0.0,0.0,0.647939085960388,1.51185786724091,0.0,0.0,0.0,0.0,0.0,12.0,0.0918367356061935,0.0,0.0,1.57142853736877,0.0,0.0,23.4295959472656,0.0,0.0,0.0,0.0,0.0,0.0,117.402870178223,0.0,9.06704521179199,0.0,0.0,16.0,0.0,0.0,29.8908538818359,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,110.674240112305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,113.677749633789,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.603134989738464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.274052321910858,0.0,0.0,0.0,0.0,-0.213030725717545,0.0,4.5,0.0,0.0760045647621155,0.0,2.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0 -InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,7.2664361000061,116.0,2.2491466999054,0.0,0.0,3.44047069549561,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5395290851593,0.0,0.0,0.0,3.29876971244812,0.0,0.0,0.0,12.960280418396,0.0,0.0,834.049987792969,0.0,0.0,0.0748005658388138,0.821686208248138,7.36636352539062,0.0,0.0,0.0,0.100394360721111,0.0,333.0,0.0279508493840694,3.0,0.0,5.66793870925903,0.0,0.213764876127243,38.9199523925781,1.0,0.0,4.08555698394775,0.0,0.0,0.0,1720.2841796875,0.0267026145011187,28.9003086090088,0.0,2.80778479576111,942.0,0.0,0.0,43.4955825805664,0.0,1.93493592739105,0.268728733062744,0.0,0.0,50.4159812927246,0.0,1.02913534641266,0.0,0.0,2049.92797851562,51.8389778137207,0.0,0.0,0.573522448539734,10.0,0.0,0.301031023263931,2945.77465820312,5.45943164825439,0.0,0.0,0.0,3230.16455078125,0.0,0.0,0.0,0.0,2997.294921875,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,,5.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.672070026397705,14.0052347183228,2.0,0.0,18.0313930511475,0.0,0.0,0.0,0.293274015188217,2.0,0.0,4.18404912948608,0.0,-0.160541728138924,0.0,15.5791397094727,0.0,0.104362353682518,0.0,1.52712869644165,0.0,0.0,10.6200456619263,4.19486522674561,2.0,-0.178412735462189,1.76092565059662,0.0962250456213951,9.52598857879639,7.2463264465332,0.0,0.0,0.0,2.47250819206238,0.688258171081543,8.29075717926025,0.0,10.7125568389893,0.157623410224915,0.0,0.0,3.08598327636719,0.135508760809898,6.78583812713623,11.0,0.0,0.0,0.0,0.0,0.0,5.46850252151489,0.0,0.0,0.0,16.84375,3.35092282295227 -InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,4.7039999961853,84.0,1.10520613193512,0.0,2.0,2.6514048576355,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,1.10520946979523,0.0,0.333333343267441,0.0,10.1212186813354,0.0,0.0,721.039978027344,0.0322748608887196,0.0,0.128325432538986,1.33302557468414,5.56661176681519,0.0,0.0,0.0,0.176137447357178,0.0,214.0,0.176776692271233,1.0,0.0,4.99769687652588,0.0,0.190184742212296,25.6216793060303,0.0,0.0,3.02722191810608,0.0,0.0,0.0833333358168602,996.79443359375,0.0322748608887196,20.5017585754395,0.0,1.79151511192322,436.0,0.0,1.0,31.2838649749756,0.0,1.13378620147705,0.392258912324905,0.0,1.0,32.6190643310547,0.5,0.570277631282806,0.0,0.0,1148.994140625,19.72265625,0.0,2.32680511474609,0.344573110342026,5.0,0.0,0.603056311607361,1594.14123535156,5.0,0.0,1.53261888027191,0.0,1359.8828125,0.0,0.0,0.0,2.0,913.11376953125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,23.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.647404074668884,5.51854038238525,1.0,1.0,7.22055578231812,0.0,0.0,4.0,0.305003017187119,0.0,0.0,1.52020657062531,0.0,-0.0886966586112976,0.0,11.7591485977173,0.0,-0.0664209350943565,0.0,1.78617906570435,0.0,0.0,7.50483703613281,3.78752446174622,1.0,-0.0134287076070905,1.69994032382965,0.20412415266037,7.3335337638855,4.76312971115112,1.0,0.0,0.0,1.79290997982025,0.603553414344788,5.99384927749634,1.0,5.45409536361694,0.0121469367295504,0.0,0.0,1.7035984992981,0.117851130664349,4.12720775604248,4.0,0.0,0.0,0.0,0.0,0.0,3.02738237380981,0.0,0.0,0.0,12.4567470550537,1.78807926177979 -InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,6.51878690719604,154.0,4.29583835601807,0.0,5.0,2.9512140750885,0.685006737709045,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,13.5745048522949,0.0,0.944940805435181,0.0,0.0,0.0,0.0,0.0,14.6900577545166,0.129099443554878,0.0,2054.07006835938,0.149071201682091,0.0,0.483115047216415,1.22196161746979,9.27833366394043,0.0,0.0,0.288675129413605,0.755220532417297,0.0,534.0,0.0,1.0,0.0,8.09466457366943,0.16666667163372,0.324476182460785,30.9054145812988,1.0,0.0,6.15674209594727,0.0,0.0,0.19245009124279,1899.03576660156,0.0,33.0737266540527,0.0,4.78015518188477,1537.0,0.0,0.0,49.426815032959,0.0,3.37702131271362,0.747084856033325,0.0,3.0,52.0220603942871,0.0,2.20120310783386,0.0,0.0,2385.31518554688,52.8895721435547,0.0,1.49277532100677,1.32801043987274,6.0,0.0,1.42468857765198,3531.7734375,5.70043992996216,0.0,1.60201346874237,6.0,3513.37939453125,0.0,0.0,0.0,0.0,3237.10498046875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.806601583957672,6.56171941757202,1.0,2.0,23.052490234375,0.0,0.0,3.0,0.658609807491302,0.0,0.0,0.0,0.0,-0.23750464618206,0.0,18.1624069213867,0.0,-0.124323338270187,0.0,2.31368446350098,4.0,0.0,12.4355611801147,5.76719188690186,0.0,-0.154291987419128,2.77030611038208,0.0,12.3126316070557,9.28699684143066,0.0,0.0,1.0,3.90453624725342,0.810043215751648,10.5243587493896,2.0,13.8408708572388,0.286051571369171,0.0,0.0,4.88445854187012,0.0,9.19651889801025,2.0,0.0,0.0,0.0,0.0,0.0,7.54474592208862,0.0,0.0,0.0,18.0555553436279,5.85086727142334 -InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,6.18549346923828,100.0,2.04972124099731,0.0,0.0,2.88000011444092,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.3226308822632,0.0,0.0,1179.02001953125,0.0333333350718021,0.0,0.164150029420853,0.534113764762878,6.55828380584717,0.0,0.0,0.0,0.181379377841949,0.0,314.0,0.0,2.0,0.0,4.87072896957397,0.0,0.166297644376755,19.7199764251709,0.0,0.0,3.7508020401001,0.0,0.0,0.0785674229264259,1412.80847167969,0.0,22.0247287750244,0.0,2.5759642124176,688.0,0.0,0.0,30.3294811248779,0.0,1.72290027141571,0.451980829238892,0.0,2.0,29.9971122741699,0.333333343267441,0.924260079860687,0.0,0.0,1666.41394042969,26.3294811248779,0.0,4.42956924438477,0.5450399518013,12.0,0.0,0.532351434230804,2350.83618164062,5.24792766571045,0.0,2.74635624885559,1.0,2253.35498046875,0.0,0.0,0.0,0.0,1887.90637207031,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.861065924167633,14.4383573532104,0.0,1.0,14.3306255340576,0.0,0.0,0.0,0.121351160109043,0.0,0.0,0.0,0.0,-0.0363325290381908,0.0,13.2422761917114,0.0,-0.0586581453680992,0.0,0.990399062633514,1.0,0.0,9.2708568572998,2.97240233421326,0.0,0.0335275791585445,1.39080572128296,0.0,8.07782554626465,4.86047220230103,0.0,0.0,0.0,1.92098355293274,0.40432870388031,7.23502588272095,0.0,6.7983341217041,0.00127324962522835,0.0,0.0,2.28311467170715,0.0,5.8915319442749,10.0,0.0,0.0,0.0,0.0,0.0,4.67290782928467,0.0,0.0,0.0,13.9591836929321,2.86039996147156 -InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,5.91499996185303,70.0,0.747427940368652,0.0,2.0,3.5,0.0,0.0,3.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.08567523956299,0.0,1.43247032165527,0.0,0.0,0.0,0.961124539375305,0.0,8.22705173492432,0.0,0.0,519.049987792969,0.0,0.0,0.020833333954215,0.310001134872437,4.47955131530762,0.0,0.0,0.0,0.0383675172924995,0.0,202.0,0.0,1.0,0.0,2.99902367591858,0.0,0.0427564010024071,18.8723449707031,0.0,0.0,1.74266445636749,0.0,0.0,0.0,671.811584472656,0.0,16.9925518035889,0.0,1.00013327598572,384.0,0.0,0.0,23.7632961273193,0.0,0.605089843273163,0.0555555559694767,0.0,0.0,26.5340423583984,0.0,0.284876465797424,0.0,0.0,746.199829101562,20.0953884124756,0.0,1.3731781244278,0.115623779594898,5.0,0.0,0.198741674423218,965.649047851562,4.90689039230347,0.0,0.831968307495117,1.0,932.915832519531,0.0,0.0,0.0,0.0,672.465637207031,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,1.0,0.0,0.0,0.0,0.0,86.9899978637695,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.807293593883514,1.96925938129425,1.0,1.0,7.43653535842896,0.0,0.0,2.0,0.463748753070831,0.0,0.0,0.0,0.0,-0.204763993620872,0.0,11.4222850799561,0.0,0.0160555709153414,0.0,1.06622350215912,0.0,0.0,7.05774927139282,2.64976906776428,0.0,0.0289557874202728,0.530334234237671,0.0,6.16468095779419,3.2784628868103,1.0,0.0,0.0,0.55855268239975,0.3900166451931,4.96196317672729,1.0,4.57675981521606,-0.219823092222214,0.0,0.0,0.594223082065582,0.0,3.26786708831787,2.0,0.0,0.0,0.0,0.0,0.0,2.48081135749817,0.0,0.0,0.0,13.0666666030884,1.48509001731873 -InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,6.07438039779663,76.0,0.919575989246368,1.0,0.0,4.07679986953735,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.333333343267441,0.0,0.5,0.0,0.0,1.0,0.825481832027435,0.0,10.3642416000366,0.0,0.0,436.079986572266,0.0,0.0,0.0277777779847383,1.09271574020386,6.71707820892334,0.0,0.0,0.0,0.0237628296017647,0.0,220.0,0.111803397536278,0.0,0.0,5.80359888076782,0.0,0.0124225998297334,32.0105018615723,0.0,0.0,4.15885210037231,0.0,0.0,0.0,693.707824707031,0.0,31.4600963592529,0.0,1.84313929080963,473.0,0.0,0.0,39.1643333435059,0.0,1.06243455410004,0.0833333358168602,0.0,0.0,34.4845085144043,0.25,0.536446928977966,0.0,0.0,775.851684570312,26.6522636413574,0.0,1.46059346199036,0.349500179290771,6.0,0.0,0.107038088142872,1011.31475830078,5.0,0.0,0.755928933620453,0.0,941.282531738281,0.0,0.0,0.0,0.0,714.598388671875,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,22.0,2.0,0.0,0.0,0.0,0.0,103.730003356934,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.906171441078186,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.471293717622757,0.0,0.0,0.0,0.0,-0.375673890113831,0.0,12.1817979812622,0.0,0.346277505159378,0.0,1.63090085983276,0.0,0.0,7.50414896011353,3.17546796798706,0.0,-0.249108284711838,1.95733618736267,0.176776692271233,6.74671363830566,3.61139726638794,3.0,0.0,0.0,1.89544641971588,0.16666667163372,5.32280158996582,2.0,3.32441973686218,0.012201658450067,0.0,0.0,1.34018862247467,0.0,3.29462146759033,4.0,0.0,0.0,0.0,0.0,0.0,2.34263110160828,0.0,0.0,0.0,14.0625,1.48297488689423 -InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,9.27392292022705,126.0,2.14702105522156,0.0,0.0,6.28231477737427,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.04042720794678,0.0,0.0,0.0,1.38199138641357,0.0,0.825481832027435,0.0,13.8894453048706,0.0,0.0,921.090026855469,0.0,0.0,0.0464116781949997,0.728827059268951,7.33368825912476,0.0,0.0,0.0,0.0607335232198238,0.0,592.0,0.0134987309575081,1.0,0.0,5.27263355255127,0.0,0.0852368548512459,40.6767501831055,0.0,0.0,3.28975582122803,0.0,0.0,0.0,1248.28393554688,0.00449957698583603,32.3541069030762,0.0,1.97649586200714,1770.0,0.0,0.0,51.8040962219238,0.0,1.22076666355133,0.151374712586403,0.0,0.0,52.85302734375,0.25,0.569334506988525,0.0,0.0,1423.228515625,43.4594535827637,0.0,1.75902152061462,0.319513887166977,8.0,0.0,0.268025726079941,1912.31396484375,5.64385604858398,0.0,2.70717000961304,1.0,1889.39428710938,0.0,0.0,0.0,0.154303357005119,1575.09545898438,0.466666668653488,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,1.0,0.0,37.0,2.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.903247237205505,4.55375957489014,3.0,1.0,12.6744508743286,0.0,0.0,2.0,0.934381783008575,1.0,0.0,1.24473977088928,0.0,-0.534161746501923,0.0,18.6125202178955,0.0,0.020424934104085,0.0,2.7923846244812,1.0,0.0,11.7017269134521,4.80073833465576,1.0,0.105499461293221,1.1477210521698,0.288675129413605,11.3343372344971,5.57482481002808,3.0,0.0,3.0,1.19445610046387,0.717530488967896,8.49458789825439,1.0,7.23939561843872,-0.0931133553385735,0.0,0.0,1.2579607963562,0.144337564706802,5.88709020614624,6.0,0.0,0.0,0.0,0.0,0.0,4.77489423751831,0.0,0.0,0.0,21.3017749786377,3.01083278656006 -InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,6.43787002563477,88.0,0.983907520771027,0.0,0.0,2.96296286582947,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.2036352157593,0.0,0.142857149243355,0.0,0.0,0.0,1.06904494762421,0.0,12.1685667037964,0.0,0.0,270.079986572266,0.0,0.0,0.015625,0.775280058383942,5.90078020095825,0.0,0.0,0.0,0.0864933356642723,0.0,228.0,0.0,2.0,0.0,4.50094985961914,0.0,0.323284298181534,51.9488906860352,0.0,0.0,3.74773645401001,0.0,0.0,0.0,1331.99060058594,0.0,27.7995014190674,0.0,2.35550689697266,555.0,0.0,0.0,44.4912033081055,0.0,1.4594361782074,0.0370370373129845,0.0,0.0,75.1672744750977,0.111111111938953,0.593032777309418,0.0,0.0,1573.21215820312,89.1520309448242,0.0,0.0,0.230856388807297,4.0,0.0,0.190914839506149,2261.37133789062,5.16992521286011,0.0,3.79042077064514,0.0,2515.92846679688,0.0,0.0,0.0,0.0,2003.64831542969,0.444444447755814,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,33.0,2.0,0.0,0.0,0.0,0.0,52.5999984741211,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.887545466423035,0.0,2.0,2.0,0.0,0.0,0.0,0.0,0.691639840602875,0.0,0.0,0.0,0.0,-0.367120206356049,0.0,14.0330152511597,0.0,0.249956741929054,0.0,1.46342706680298,0.0,0.0,8.36147880554199,4.19927072525024,4.0,-0.36782830953598,2.17047929763794,0.0,7.36223173141479,7.08951711654663,2.0,0.0,0.0,3.04640102386475,0.635957181453705,6.68921136856079,2.0,10.8117322921753,-0.00243185204453766,0.0,0.0,4.23468828201294,0.0,4.97691059112549,0.0,0.0,0.0,0.0,0.0,0.0,3.45744776725769,0.0,0.0,0.0,16.0555553436279,1.65980064868927 -InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,4.13265323638916,50.0,0.396574229001999,0.0,1.0,2.5,0.0,0.0,2.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,6.06563568115234,0.0,0.0,374.029998779297,0.0,0.0,0.0277777779847383,0.262047737836838,3.40834450721741,0.0,0.0,0.0,0.0284601077437401,0.0,113.0,0.0,1.0,0.0,2.3430323600769,0.0,0.0304290316998959,12.9089260101318,0.0,0.0,1.50112199783325,0.0,0.0,0.0,525.560852050781,0.0,11.8303689956665,0.0,0.832553684711456,160.0,0.0,0.0,15.494553565979,0.0,0.497930467128754,0.0833333358168602,0.0,0.0,15.0480194091797,0.0,0.210006877779961,0.0,0.0,572.273376464844,9.32864665985107,0.0,0.0,0.0772735103964806,5.0,0.0,0.131445854902267,705.799255371094,4.45943164825439,0.0,0.0,1.0,605.302551269531,0.0,0.0,0.0,0.0,343.897613525391,0.428571432828903,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,66.4800033569336,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.902299582958221,4.25141477584839,0.0,0.0,8.42163562774658,0.0,0.0,1.0,0.177816107869148,0.0,0.0,0.0,0.0,-0.0483549349009991,0.0,8.26758480072021,0.0,-0.0663744285702705,0.0,0.6910440325737,1.0,0.0,5.23638200759888,1.49750399589539,0.0,0.0383387245237827,0.466365814208984,0.0,4.40548419952393,1.6887115240097,0.0,0.0,0.0,0.444766581058502,0.117851130664349,3.509202003479,0.0,1.85322630405426,0.0194758679717779,0.0,0.0,0.391290724277496,0.0,2.18823194503784,4.0,0.0,0.0,0.0,0.0,0.0,1.62847018241882,0.0,0.0,0.0,9.09090900421143,0.959815144538879 -InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,5.76000022888184,88.0,1.59567737579346,0.0,2.0,3.26326751708984,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.16666667163372,2.70160007476807,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.50421237945557,0.117851130664349,0.0,817.02001953125,0.0,0.0,0.0839090570807457,0.332278817892075,5.82170724868774,0.0,0.0,0.288675129413605,0.067183643579483,0.0,264.0,0.0,2.0,0.0,4.12853097915649,0.20412415266037,0.0410666055977345,18.5489387512207,0.0,0.0,2.63228487968445,0.0,0.0,0.0,991.711364746094,0.0,20.3283672332764,0.0,1.72765398025513,533.0,0.0,0.0,23.3283672332764,0.0,1.16826987266541,0.268728733062744,0.0,0.0,24.1028366088867,0.0,0.582435548305511,0.0,0.0,1143.8251953125,21.3283672332764,0.0,0.0,0.350567132234573,10.0,0.0,0.273001730442047,1430.64184570312,5.08746290206909,0.0,0.0,1.0,1411.93298339844,0.0,0.0,0.0,0.0,1191.47009277344,0.444444447755814,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.593897759914398,15.2205934524536,0.0,0.0,15.0520544052124,0.0,0.0,2.0,0.332214176654816,0.0,0.0,0.0,0.0,-0.145065814256668,0.0,11.5017890930176,0.0,-0.0858616009354591,0.0,0.673540234565735,1.0,0.0,8.43265342712402,1.52501964569092,0.0,0.0801350101828575,0.569417059421539,0.0,7.12720727920532,2.49691033363342,2.0,0.0,0.0,0.771231472492218,0.136082768440247,5.5771541595459,0.0,3.47511506080627,-0.00727491872385144,0.0,0.0,0.882834792137146,0.0,4.51613330841064,9.0,0.0,0.0,0.0,0.0,0.0,3.6579647064209,0.0,0.0,0.0,12.055401802063,2.20410180091858 -InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,3.59999990463257,52.0,0.336287319660187,0.0,0.0,2.21453285217285,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.65096366405487,0.0,0.5,0.0,0.0,0.0,0.0,0.0,6.07311105728149,0.0,0.0,251.039993286133,0.0,0.0,0.0240562614053488,0.33947429060936,3.11546421051025,0.0,0.0,0.0,0.0487034358084202,0.0,99.0,0.0,1.0,0.0,2.29800081253052,0.0,0.0605351217091084,13.2689142227173,0.0,0.0,1.47363948822021,0.0,0.0,0.0,491.833587646484,0.0,12.439302444458,0.25,0.74143785238266,152.0,0.0,0.0,17.1033935546875,0.0,0.479971617460251,0.0680413842201233,0.0,0.0,16.159294128418,0.0,0.19537553191185,0.0,0.0,544.82275390625,10.0207262039185,0.0,1.14471423625946,0.0402412042021751,5.0,0.0,0.175366476178169,703.052307128906,4.45943164825439,0.0,1.5,0.0,592.896484375,0.0,0.0,0.0,0.0,282.961791992188,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.0,0.0,60.1599998474121,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.546959459781647,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,1.0,0.0742227435112,0.0,0.0,0.0,0.0,-0.00237060966901481,0.0,8.43072128295898,0.0,-0.00794222764670849,0.0,0.971404492855072,0.0,0.0,5.10906076431274,2.12630128860474,0.0,-0.027372021228075,0.607304692268372,0.0,4.7717170715332,2.02068448066711,0.0,0.0,0.0,0.487679213285446,0.333333343267441,3.58154726028442,2.0,2.72215032577515,-0.0208770800381899,0.0,0.0,0.521502315998077,0.0,2.19468545913696,3.0,0.0,0.0,0.0,0.0,0.0,1.74405467510223,0.0,0.0,0.0,9.09090900421143,0.978095650672913 -InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,7.51300716400146,106.0,1.9922411441803,1.0,3.0,4.26035499572754,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.80396580696106,0.0,0.0,0.0,0.0,1.0,0.721124768257141,0.0,14.8586015701294,0.0,0.0,949.090026855469,0.0228217728435993,0.0,0.0758629590272903,2.61967253684998,10.9201641082764,0.0,0.0,0.0,0.125403538346291,0.0,366.0,0.335410207509995,0.0,0.0,10.6649732589722,0.0,0.0512124449014664,50.0765380859375,0.0,0.0,8.13221454620361,0.0,0.0,0.0785674229264259,1462.62158203125,0.0,44.4209365844727,0.0,6.14553833007812,959.0,0.0,0.0,62.4234161376953,0.0,3.69557547569275,0.313275456428528,0.0,1.0,55.4103469848633,0.16666667163372,2.51648759841919,0.0,0.0,1690.9580078125,56.2199554443359,0.0,2.38558793067932,1.58754360675812,6.0,0.0,0.550597846508026,2323.966796875,5.39231729507446,0.0,1.01104032993317,0.0,2239.22631835938,0.0,0.0,0.0,0.0,1893.27038574219,0.454545468091965,0.0,0.0,0.0,0.0,0.721124768257141,0.0,0.0,0.0,0.0,31.0,2.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.803568422794342,3.45315456390381,0.0,1.0,7.79088926315308,0.0,0.0,4.0,0.636767864227295,0.0,0.0,0.0,0.0,-0.528520226478577,0.0,15.4578189849854,0.0,0.441799938678741,0.0,1.88998627662659,0.0,0.0,9.98731231689453,3.61860227584839,1.0,-0.365675359964371,4.10390710830688,0.176776692271233,9.06833457946777,5.91107654571533,3.0,0.0,0.0,5.87103366851807,0.219821989536285,7.04712724685669,1.0,6.66923236846924,0.293337136507034,0.0,0.0,5.09421539306641,0.0,6.02696800231934,3.0,0.0,0.0,0.0,0.0,0.0,4.14009380340576,0.0,0.0,1.0,17.3553714752197,3.02871799468994 -InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,4.13265323638916,50.0,0.396574229001999,0.0,0.0,2.5,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.16666667163372,0.0,0.0,0.0,0.577350258827209,0.0,6.07311105728149,0.0,0.0,251.029998779297,0.0,0.0,0.0277777779847383,0.199535593390465,3.1114706993103,0.0,0.0,0.0,0.0263114888221025,0.0,113.0,0.0,1.0,0.0,2.03845572471619,0.0,0.0138888889923692,13.3234071731567,0.0,0.0,1.28840231895447,0.0,0.0,0.0,464.519683837891,0.0,12.3283681869507,0.0,0.715364038944244,160.0,0.0,0.0,16.1028366088867,0.0,0.431162893772125,0.0833333358168602,0.0,0.0,15.3246440887451,0.0,0.156356409192085,0.0,0.0,506.556884765625,9.66045951843262,0.0,0.894427180290222,0.0575368292629719,5.0,0.0,0.131445854902267,627.177734375,4.45943164825439,0.0,0.908560276031494,0.0,531.515747070312,0.0,0.0,0.0,0.0,294.945861816406,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.910967469215393,3.30192732810974,1.0,1.0,7.06555128097534,0.0,0.0,0.0,0.335326611995697,0.0,0.0,0.0,0.0,-0.215966641902924,0.0,8.26758480072021,0.0,0.0962759256362915,0.0,0.6910440325737,0.0,0.0,5.23638200759888,1.49750399589539,0.0,-0.022533169016242,0.340111911296844,0.0,4.40548419952393,1.6887115240097,1.0,0.0,0.0,0.332247048616409,0.117851130664349,3.509202003479,1.0,1.85322630405426,-0.00159477663692087,0.0,0.0,0.298439592123032,0.0,2.18823194503784,4.0,0.0,0.0,0.0,0.0,0.0,1.62847018241882,0.0,0.0,0.0,9.09090900421143,0.959815144538879 -InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,9.33333301544189,104.0,1.39842414855957,1.0,1.0,6.97887992858887,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.41702961921692,0.0,0.0,0.0,0.0,1.0,0.825481832027435,0.0,15.370587348938,0.0,0.0,1654.06994628906,0.0,0.0,0.0277777779847383,1.75362348556519,9.9287166595459,1.0,0.0,0.0,0.0252291187644005,0.0,336.0,0.136930644512177,1.0,0.0,8.37661075592041,0.0,0.0290384758263826,37.2360305786133,0.0,0.0,5.10747289657593,0.0,0.0,0.0,1243.42431640625,0.0,36.5895004272461,0.0,4.45813608169556,1066.0,0.0,0.0,47.2756652832031,0.0,1.91632831096649,0.0833333358168602,0.0,0.0,47.2210273742676,1.52814209461212,1.23023462295532,0.0,0.0,1390.78112792969,54.7822265625,0.0,4.10280513763428,0.597000598907471,5.0,0.0,0.107038088142872,1835.68225097656,5.45943164825439,0.0,5.73078727722168,2.0,1875.07995605469,0.0,0.0,0.0,0.0,1948.64868164062,0.5,0.0,0.0,0.0,0.0,0.825481832027435,0.0,0.0,0.0,0.0,30.0,5.0,0.0,0.0,0.0,0.0,98.6900024414062,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.650916397571564,3.81983685493469,1.0,1.0,7.22433853149414,0.0,0.0,6.0,0.571277439594269,0.0,0.0,0.0,0.0,-0.418965280056,0.0,16.75071144104,0.0,0.287029683589935,0.0,2.28172492980957,2.0,0.0,10.2706747055054,3.07492995262146,0.0,-0.253193527460098,2.24464058876038,0.176776692271233,9.67797946929932,5.92168998718262,3.0,0.0,0.0,4.13768196105957,0.164266422390938,6.0515513420105,1.0,6.69739866256714,0.173102453351021,0.0,0.0,3.68111062049866,0.0,5.66686630249023,4.0,0.0,0.0,0.0,0.0,0.0,3.40310454368591,0.0,0.0,0.0,20.0454540252686,2.4150538444519 -InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,6.25,82.0,1.06658256053925,0.0,0.0,4.0,0.16666667163372,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.61053943634033,0.0,0.0,0.0,0.0,0.0,0.5,0.0,11.1053504943848,0.0,0.0,953.059997558594,0.0,0.0,0.0125000001862645,0.811649680137634,5.2428674697876,0.0,0.0,0.0,0.0356932729482651,0.0,209.0,0.0,1.0,0.0,4.19599342346191,0.0,0.160712629556656,19.9888896942139,0.0,0.0,2.28188681602478,0.0,0.0,0.0,904.244812011719,0.0,19.6581287384033,0.0,1.06164133548737,518.0,0.0,0.0,28.3454780578613,0.0,0.74420577287674,0.0555555559694767,0.0,2.0,29.6509590148926,2.81798768043518,0.418345719575882,0.0,0.0,1007.97808837891,23.3493118286133,0.0,0.0,0.165921494364738,1.0,0.0,0.182469829916954,1356.84362792969,5.08746290206909,0.0,8.7578649520874,0.0,1355.66052246094,0.0,0.0,0.0,0.0,1087.04895019531,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,6.0,0.0,0.0,0.0,0.0,,4.0,0.5,0.0,0.0,1.27788615226746,0.0,0.0,0.0,0.0,0.0,0.815820693969727,0.0,1.0,1.0,0.0,0.0,0.0,2.0,0.538541257381439,2.0,0.0,0.0,0.0,-0.533352255821228,0.0,13.1627721786499,0.0,0.569532632827759,0.0,1.66385459899902,0.0,0.0,7.82427501678467,3.73761868476868,0.0,-0.482667744159698,1.23545789718628,0.0,7.52898454666138,3.65201091766357,1.0,0.0,0.0,0.925720572471619,0.63467675447464,5.67658662796021,1.0,5.61052131652832,0.33500662446022,0.0,0.0,1.13728260993958,0.0,3.46146535873413,0.0,0.0,0.0,0.0,0.0,0.0,2.94857883453369,0.0,0.0,0.0,15.0588235855103,1.95408260822296 -InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,18.5599994659424,130.0,1.58533012866974,0.0,18.0,13.9171600341797,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32963848114014,0.0,1.18558597564697,0.0,0.0,0.0,2.21305155754089,0.0,19.1037082672119,0.0,0.0,4906.06005859375,0.0555555559694767,0.0,0.0817654132843018,0.434377789497375,12.3730545043945,0.0,0.0,0.0,0.0768247172236443,0.0,1119.0,0.0,0.0,0.0,8.80599689483643,0.0,0.0723477751016617,34.6468124389648,0.0,0.0,5.9690318107605,0.0,0.0,0.0962250456213951,1491.71130371094,0.0,32.6567344665527,0.0,3.95050001144409,3915.0,0.0,0.0,39.7595710754395,0.0,2.46282744407654,0.248005643486977,0.0,0.0,40.8611717224121,0.0,1.52827513217926,0.0,0.0,1560.8828125,34.5377655029297,0.0,2.33638644218445,0.962372779846191,0.0,0.0,0.302175432443619,1762.59350585938,5.90689039230347,0.0,0.244005858898163,20.0,1634.27465820312,0.0,0.0,0.0,0.0,1468.12524414062,0.5,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,34.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.935328483581543,28.676248550415,1.0,1.0,9.97117710113525,0.0,0.0,3.0,0.743053436279297,0.0,0.0,0.0,0.0,-0.245461076498032,0.0,22.0288867950439,0.0,-0.271552234888077,0.0,1.08861255645752,4.0,0.0,14.55774974823,2.53502583503723,0.0,0.193350970745087,0.792209148406982,0.0,11.4758338928223,3.32755064964294,2.0,0.0,0.0,0.89466255903244,0.310875236988068,8.67444324493408,1.0,3.77308320999146,-0.0558077432215214,0.0,0.0,0.784355700016022,0.0,5.97578382492065,0.0,0.0,0.0,0.0,0.0,0.0,3.97343325614929,0.0,0.0,0.0,28.033332824707,2.51323699951172 -InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,2.93877553939819,48.0,0.111111111938953,0.0,0.0,1.55017304420471,0.5,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.5,0.0,0.0,0.0,0.0,0.0,5.73548746109009,0.0,0.0,234.050003051758,0.0288675129413605,0.0,0.0706449747085571,0.306806236505508,2.7536633014679,0.0,0.0,0.0,0.0652283281087875,0.0,75.0,0.0,0.0,0.0,1.97973811626434,0.0,0.0884900167584419,12.6289024353027,0.0,0.0,1.38297247886658,0.0,0.0,0.0962250456213951,393.573913574219,0.0,12.1040439605713,0.0,0.65975022315979,112.0,0.0,0.0,16.9895553588867,0.0,0.252809941768646,0.248005643486977,0.0,0.0,14.62965965271,0.333333343267441,0.0864295363426208,0.0,0.0,440.985931396484,9.60148525238037,0.0,0.666666686534882,0.0105409258976579,0.0,0.0,0.318447262048721,589.127807617188,4.32192802429199,0.0,2.14913988113403,0.0,414.143920898438,0.0,0.0,0.0,0.0,175.712432861328,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,2.0,0.0,0.0,0.0,0.0,63.6399993896484,2.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.815289437770844,0.0,3.0,0.0,1.41421353816986,0.0,0.0,1.0,0.240893259644508,0.0,1.0,0.0,0.0,-0.136895745992661,0.0,7.72361469268799,0.0,-0.0305178519338369,0.0,0.897568464279175,0.0,0.0,4.6258978843689,2.12537145614624,0.0,0.0779091194272041,0.681834280490875,0.0,4.32162237167358,2.80400538444519,0.0,0.0,0.0,0.65086829662323,0.350732952356339,3.38456106185913,2.0,2.82290863990784,-0.0146015724167228,0.0,0.0,0.472391486167908,0.0,2.34356737136841,1.0,1.0,0.0,0.0,0.0,0.0,1.16404354572296,0.0,0.0,0.0,8.10000038146973,0.566452920436859 -InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,4.67999982833862,68.0,0.475017875432968,0.0,1.0,2.34319519996643,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.94145393371582,0.0,0.25,0.0,0.0,0.0,0.0,0.0,10.2831439971924,0.0,0.0,779.049987792969,0.0,0.0,0.0215165745466948,0.861542940139771,5.80563545227051,1.0,0.0,0.0,0.0946034938097,0.0,142.0,0.0,0.0,0.0,4.720055103302,0.0,0.310364365577698,59.5270042419434,0.0,0.0,3.85517859458923,0.0,0.0,0.0,965.32421875,0.0,21.1477851867676,0.0,1.92071497440338,280.0,0.0,0.0,34.4887542724609,0.0,1.31177186965942,0.0453609228134155,0.0,1.0,52.6884498596191,0.598408460617065,0.671682357788086,0.0,0.0,1099.42736816406,34.456485748291,0.0,1.31037068367004,0.289488881826401,0.0,0.0,0.207632824778557,1504.51257324219,4.80735492706299,0.0,4.97323322296143,4.0,1525.52685546875,0.0,0.0,0.0,0.0,1074.53637695312,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.0,3.0,0.0,0.0,0.0,0.0,52.5699996948242,0.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.786262989044189,0.0,1.0,1.0,1.76976454257965,0.0,0.0,3.0,0.38096958398819,0.0,0.0,0.0,0.0,-0.254723221063614,0.0,10.8783149719238,0.0,0.146929457783699,0.0,1.20311808586121,4.0,0.0,6.48526954650879,3.13647961616516,0.0,-0.106204174458981,2.21879625320435,0.0,5.87138605117798,4.97374963760376,0.0,0.0,0.0,2.41852307319641,0.468478739261627,5.03568744659424,1.0,6.69922828674316,0.000318187871016562,0.0,0.0,3.20628142356873,0.0,3.69638276100159,0.0,0.0,0.0,0.0,0.0,0.0,2.23277378082275,0.0,0.0,0.0,12.0714282989502,1.25990116596222 -InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,9.86805534362793,160.0,2.50380349159241,0.0,0.0,5.88000011444092,0.0,0.0,0.0,0.875,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.16666667163372,8.14021778106689,0.0,0.0,0.0,4.57377290725708,0.0,0.534522473812103,0.0,22.5333557128906,0.512891709804535,0.0,1731.07995605469,0.407229274511337,0.0,1.22729647159576,8.88493728637695,12.4864091873169,0.0,0.0,0.16666667163372,2.62538146972656,0.0,736.0,2.35346102714539,1.0,0.0,15.6332731246948,0.52578341960907,4.09521913528442,205.715759277344,2.0,0.0,9.6961727142334,0.0,0.0,0.440455734729767,2653.10034179688,2.57581686973572,56.4373474121094,0.0,5.17225170135498,2661.0,0.0,1.0,206.635040283203,0.0,4.03642845153809,1.27550840377808,0.0,0.0,207.410308837891,0.5,1.77733945846558,0.0,0.0,3128.6650390625,100.689826965332,0.0,2.15254831314087,0.699114620685577,11.0,0.0,1.82885372638702,4120.80810546875,5.90689039230347,0.0,3.86416602134705,2.0,3906.07202148438,0.0,1.0,0.0,2.0,3631.95825195312,0.466666668653488,0.0,0.0,0.0,0.333333343267441,0.200000002980232,0.0,0.0,2.0,0.0,45.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,3.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.820843458175659,12.5511426925659,1.0,1.0,16.7375469207764,0.0,0.0,3.0,0.624286234378815,0.0,0.0,2.1670241355896,0.0,-0.28435018658638,0.0,22.1040840148926,0.0,-0.0436582155525684,0.0,3.61310958862305,4.0,0.0,14.0518970489502,6.02672100067139,0.0,0.150785148143768,13.1485500335693,0.455341815948486,13.9413976669312,8.49162292480469,2.0,0.0,0.0,14.1789312362671,0.89193731546402,10.4274559020996,1.0,12.0387439727783,-0.242783635854721,0.0,0.0,19.6157245635986,0.277777791023254,8.20736503601074,9.0,0.0,0.0,0.0,0.0,0.0,6.45544815063477,0.0,0.0,0.0,24.638671875,3.700514793396 -InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,6.25,84.0,1.30622267723083,0.0,3.0,4.0,0.333333343267441,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.793700516223907,0.0,0.5,0.0,0.0,0.0,0.0,0.0,9.59261512756348,0.0,0.0,512.080017089844,0.0500000007450581,0.0,0.0818719118833542,0.463307350873947,5.33631658554077,1.0,0.0,0.0,0.0861476957798004,0.0,273.0,0.0,1.0,0.0,3.87221574783325,0.0,0.025000000372529,28.0616321563721,0.0,0.0,2.50796556472778,0.0,0.0,0.117851130664349,928.491516113281,0.0,22.748140335083,0.0,1.65632140636444,559.0,0.0,0.0,32.3524856567383,0.0,1.06995296478271,0.25,0.0,1.0,26.6171169281006,0.0,0.524088442325592,0.0,0.0,1056.43591308594,23.5227012634277,0.0,0.0,0.290251314640045,2.0,0.0,0.297409504652023,1387.79858398438,5.08746290206909,0.0,0.0,0.0,1162.41748046875,0.0,0.0,0.0,0.0,957.51806640625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.721124768257141,0.0,0.0,2.27559351921082,0.0,0.0,0.0,0.0,1.0,0.635951399803162,5.35114765167236,2.0,1.0,7.33870029449463,0.0,0.0,3.0,0.336277455091476,1.0,0.0,0.0,0.0,-0.253738969564438,0.0,12.2507123947144,0.0,0.141891732811928,0.0,1.23438096046448,0.0,0.0,8.14786720275879,1.95003366470337,1.0,-0.153930246829987,0.730402410030365,0.0,7.44221210479736,2.80908989906311,0.0,0.0,0.0,0.869391262531281,0.0833333358168602,5.36216163635254,2.0,3.54708576202393,0.237328395247459,0.0,0.0,0.892299115657806,0.0,4.33270406723022,3.0,0.0,0.0,0.0,0.0,0.0,3.32797622680664,0.0,0.0,0.0,13.4320983886719,1.95979905128479 -InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,2.22222232818604,164.0,6.01158380508423,0.0,0.0,0.473372787237167,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.41988611221313,0.0,0.0,0.0,17.550178527832,0.134668782353401,0.0,256.109985351562,0.937809228897095,0.0,3.85983943939209,5.49936676025391,9.85243892669678,0.0,0.0,0.0,12.4850835800171,0.0,218.0,0.850397050380707,0.0,0.0,13.0620403289795,0.134668782353401,7.32742929458618,105.840286254883,8.0,0.0,15.9948968887329,0.0,0.0,0.875347077846527,3737.89013671875,3.20014452934265,46.4691123962402,0.0,14.6378126144409,612.0,0.0,0.0,125.025894165039,0.0,13.1021499633789,3.41489005088806,0.0,0.0,277.422973632812,0.0,10.4271688461304,0.0,0.0,5521.00732421875,257.476348876953,0.0,0.0,7.06581735610962,0.0,0.0,10.5035638809204,10761.94140625,5.39231729507446,0.0,0.0,2.0,11185.0244140625,0.0,0.0,0.0,0.0,5540.1494140625,0.5,0.0,0.0,0.0,20.1674957275391,0.0,0.0,0.0,9.0,0.0,70.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.686536431312561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.537679433822632,0.0,0.0,0.0,0.0,0.0640422403812408,0.0,16.0773506164551,0.0,-0.113140396773815,0.0,4.779700756073,1.0,0.0,9.1160249710083,17.9416656494141,11.0,-0.516125321388245,21.6349868774414,0.716506361961365,11.7900638580322,37.7298583984375,0.0,0.0,0.0,46.4662895202637,5.76606512069702,13.9834394454956,0.0,74.986930847168,0.0987905934453011,0.0,0.0,95.3409118652344,2.41790843009949,12.7873115539551,0.0,0.0,0.0,0.0,0.0,0.0,11.3360023498535,0.0,0.0,0.0,13.4399995803833,8.92353630065918 -InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,7.85204076766968,98.0,1.62145793437958,1.0,3.0,4.76470565795898,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.3237657546997,0.0,0.0,1301.07995605469,0.0456435456871986,0.0,0.0735306888818741,1.1253889799118,9.11863040924072,2.0,0.0,0.0,0.0750136449933052,0.0,352.0,0.111803397536278,0.0,0.0,6.98641395568848,0.0,0.0263523142784834,35.1815376281738,0.0,0.0,5.09321546554565,0.0,0.0,0.117851130664349,1106.587890625,0.0,36.3778915405273,0.0,3.88431334495544,876.0,0.0,0.0,46.0511436462402,0.0,1.76038193702698,0.253436774015427,0.0,1.0,41.8908805847168,0.16666667163372,1.07954955101013,0.0,0.0,1254.04626464844,42.8579940795898,0.0,2.46817970275879,0.621914625167847,6.0,0.0,0.244929805397987,1661.89782714844,5.32192802429199,0.0,0.63245552778244,0.0,1510.95178222656,0.0,0.0,0.0,0.0,1443.50720214844,0.454545468091965,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,26.0,2.0,0.0,0.0,0.0,0.0,,1.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.807441234588623,7.14792346954346,0.0,0.0,5.09195375442505,0.0,0.0,4.0,0.564009070396423,0.0,0.0,0.0,0.0,-0.52638852596283,0.0,14.4244394302368,0.0,0.47345107793808,0.0,1.46423423290253,1.0,0.0,9.66594505310059,2.63327765464783,0.0,-0.378824293613434,1.77220225334167,0.176776692271233,8.35203170776367,4.59542989730835,3.0,0.0,0.0,2.76216554641724,0.0833333358168602,6.38686609268188,0.0,4.79465436935425,0.213353931903839,0.0,0.0,2.30330276489258,0.0,5.5659065246582,5.0,0.0,0.0,0.0,0.0,0.0,3.55050802230835,0.0,0.0,0.0,16.3718814849854,2.33011746406555 -InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,4.67999982833862,68.0,0.438459068536758,0.0,0.0,2.02040815353394,0.0,0.0,0.0,0.5,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,9.12546539306641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.4300012588501,0.0,0.0,14.0600004196167,0.0,0.0,0.015625,0.691946685314178,4.71500062942505,0.0,0.0,0.0,0.0864933356642723,0.0,132.0,0.0,2.0,0.16666667163372,3.74139356613159,0.0,0.302450954914093,45.5709915161133,0.0,0.0,3.1923041343689,0.0,0.0,0.0,1059.82678222656,0.0,22.1393203735352,0.0,1.89992594718933,272.0,0.0,0.0,35.9462699890137,0.0,0.889413416385651,0.0370370373129845,0.0,0.0,64.5110931396484,0.0,0.434356480836868,0.0,0.0,1238.884765625,65.2825164794922,0.0,0.0,0.11242251843214,4.0,0.0,0.200526431202888,1739.90417480469,4.80735492706299,0.0,0.0,0.0,1806.13317871094,0.0,2.0,0.0,0.0,1119.21826171875,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,47.5800018310547,6.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.576616287231445,0.25,0.0,0.0,5.24148273468018,0.0,0.0,0.0,0.327585756778717,0.0,0.0,0.0,0.0,-0.0217668302357197,0.0,10.8783149719238,0.0,-0.0224696286022663,0.0,1.04196584224701,0.0,0.0,6.54011106491089,3.33378648757935,4.0,-0.168950691819191,1.95765221118927,0.0,5.58067274093628,5.4429349899292,0.0,0.0,0.0,2.62753510475159,0.536491930484772,5.30288314819336,0.0,7.34114503860474,0.0194336883723736,0.0,0.0,3.17249298095703,0.0,4.02093982696533,0.0,0.0,0.0,0.0,0.0,0.0,2.23224329948425,0.0,0.0,0.0,12.0714282989502,1.30823826789856 -InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,6.47750854492188,60.0,0.377961158752441,0.0,1.0,6.1875,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.5,0.0,10.1817407608032,0.0,0.0,779.049987792969,0.0,0.0,0.0,1.36988174915314,5.69905614852905,0.0,0.0,0.0,0.0,0.0,159.0,0.25,0.0,0.0,4.68448734283447,0.0,0.237170830368996,22.3966674804688,0.0,0.0,2.13768196105957,0.0,0.0,0.0,809.082336425781,0.079056940972805,18.0557765960693,0.0,1.41240847110748,332.0,0.0,1.0,21.3818340301514,0.0,0.906262099742889,0.0,0.0,0.0,22.5236263275146,2.27070951461792,0.160761013627052,0.0,0.0,842.775024414062,23.3926792144775,0.0,1.57347917556763,0.0836516320705414,1.0,0.0,0.0,1037.52941894531,4.80735492706299,0.0,2.98176050186157,0.0,945.833984375,0.0,0.0,0.0,2.64805960655212,783.345153808594,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,16.0,5.0,0.0,0.0,0.0,0.0,79.4800033569336,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.859492361545563,0.0,0.0,2.0,1.0,0.0,0.0,4.0,0.290184408426285,0.0,0.0,0.5,0.0,-0.211660414934158,0.0,11.1902341842651,0.0,0.0710713490843773,0.0,1.7990380525589,0.0,0.0,6.41323232650757,2.35468101501465,0.0,0.0193056203424931,1.29109275341034,0.288675129413605,5.9423942565918,2.44177794456482,1.0,0.0,0.0,1.64220476150513,0.433012694120407,3.56673288345337,0.0,2.54156088829041,0.00876501575112343,0.0,0.0,1.80019319057465,0.144337564706802,2.04865097999573,0.0,0.0,0.0,0.0,0.0,0.0,1.37197804450989,0.0,0.0,1.0,14.0,0.794627845287323 -InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,7.2664361000061,116.0,2.15388417243958,0.0,1.0,3.92561984062195,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.53261888027191,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.078179359436,0.0,0.0,1059.06005859375,0.0298142395913601,0.0,0.0766374096274376,2.40846300125122,9.6303825378418,0.0,1.0,0.0,0.135954141616821,0.0,357.0,0.265165030956268,0.0,0.0,9.57409572601318,0.0,0.780330061912537,30.5519638061523,0.0,0.0,8.07918643951416,0.0,0.0,0.144337564706802,1262.48315429688,0.176776692271233,31.7079105377197,0.0,5.93760204315186,1003.0,0.0,0.0,44.6260566711426,0.0,4.09958267211914,0.268728733062744,0.0,0.0,44.4106216430664,0.0,2.79740881919861,0.0,0.0,1494.43286132812,40.0688934326172,0.0,3.1865541934967,1.55802536010742,0.0,0.0,0.301031023263931,2120.81225585938,5.45943164825439,0.0,1.26491105556488,12.0,2137.22827148438,0.0,0.0,0.0,0.0,1984.61486816406,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,,14.3924131393433,0.0,0.0,14.4207906723022,0.0,0.0,0.0,0.333167254924774,3.0,3.0,0.0,0.0,-0.172647923231125,0.0,15.5791397094727,0.0,0.00860782526433468,0.0,1.76291561126709,0.0,0.0,10.5763349533081,3.96077990531921,0.0,0.000497816887218505,5.32858180999756,0.117851130664349,9.77401638031006,5.99977159500122,0.0,0.0,2.0,7.29906415939331,0.488641947507858,8.1002082824707,0.0,8.01576519012451,0.0127953626215458,0.0,0.0,8.26193523406982,0.117851130664349,6.34225368499756,10.0,1.0,0.0,0.0,0.0,0.0,4.76872539520264,0.0,0.0,0.0,16.84375,3.454585313797 -InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,3.17896270751953,114.0,2.28477692604065,0.0,1.0,0.998959422111511,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.24288654327393,0.0,0.0,0.0,9.23172378540039,0.0,0.0,0.0,14.5876550674438,0.0,0.0,370.079986572266,0.151484087109566,0.0,0.810432255268097,2.99182367324829,8.35483455657959,0.0,0.0,0.0,2.47151970863342,0.0,192.0,0.324377715587616,0.0,0.0,9.29447555541992,0.0,2.90385413169861,79.7020263671875,4.0,0.0,9.79196166992188,0.0,0.0,0.161900758743286,2474.07348632812,1.03492033481598,35.613899230957,0.0,7.46047782897949,459.0,0.0,0.0,79.8440246582031,0.0,5.9508228302002,0.829890787601471,0.0,0.0,159.398941040039,0.0,4.23353624343872,0.0,0.0,3269.501953125,124.881561279297,0.0,0.0,2.29388308525085,2.0,0.0,2.45943522453308,5767.56982421875,5.16992521286011,0.0,0.0,4.0,5729.45654296875,0.0,0.0,0.0,0.0,3299.20776367188,0.333333343267441,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,3.0,0.0,45.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.662005066871643,0.0,0.0,2.0,3.14734530448914,0.0,0.0,0.0,0.342368513345718,0.0,0.0,1.14471423625946,0.0,-0.0140093760564923,0.0,13.6712083816528,0.0,-0.11138341575861,0.0,2.80291223526001,4.0,0.0,8.11393165588379,9.36445236206055,8.0,-0.0686454325914383,10.2446041107178,0.291666656732559,8.97211360931396,16.4300899505615,0.0,0.0,0.0,17.654426574707,2.54480147361755,9.32112979888916,0.0,27.4662532806396,-0.0426623672246933,0.0,0.0,29.7396392822266,0.863365292549133,7.34281063079834,0.0,0.0,0.0,0.0,0.0,0.0,5.83734703063965,0.0,0.0,0.0,13.0050001144409,4.10719728469849 -InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,4.34911251068115,86.0,1.42892241477966,0.0,0.0,2.48828125,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.25,0.0,1.15470051765442,0.0,0.0,0.0,10.6995363235474,0.0,0.0,201.070007324219,0.0279508493840694,0.0,0.117107070982456,3.46349477767944,6.04374742507935,0.0,0.0,0.0,0.171335071325302,0.0,183.0,0.892755091190338,2.0,0.0,7.10094261169434,0.0,0.103087343275547,47.1749382019043,0.0,0.0,3.29388976097107,0.0,0.0,0.0641500279307365,1365.7646484375,0.0,27.6350154876709,0.0,2.54415130615234,405.0,0.0,0.0,75.3890151977539,0.0,1.84061539173126,0.347716152667999,0.0,1.0,42.1041107177734,0.0,0.988258898258209,0.0,0.0,1611.15539550781,39.1493873596191,0.0,0.0,0.641666293144226,4.0,0.0,0.615596115589142,2272.47412109375,5.0,0.0,0.0,0.0,1974.83276367188,0.0,0.0,0.0,0.0,1635.98510742188,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,62.6800003051758,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.865123093128204,3.96540641784668,2.0,2.0,6.87156677246094,0.0,0.0,0.0,0.436678647994995,0.0,0.0,0.730296730995178,0.0,-0.261816471815109,0.0,11.9222850799561,0.0,0.110318750143051,0.0,2.35380864143372,0.0,0.0,7.39966535568237,3.06982517242432,3.0,0.0260087978094816,1.9916273355484,0.353553384542465,7.7590389251709,5.29395484924316,0.0,0.0,0.0,2.9832911491394,0.36982524394989,5.42431783676147,2.0,8.15641498565674,-0.228164657950401,0.0,0.0,3.666170835495,0.0,4.68657207489014,4.0,0.0,0.0,0.0,0.0,0.0,3.92355966567993,0.0,0.0,1.0,12.4567470550537,2.06961703300476 -InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,2.34375,30.0,0.0,0.0,5.0,1.5,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.44378232955933,0.0,0.0,247.009994506836,0.0,0.0,0.0883883461356163,0.102062076330185,2.91123104095459,0.0,0.0,0.0,0.0360843911767006,0.0,45.0,0.0,0.0,0.0,2.09933519363403,0.0,0.0,7.77446889877319,0.0,0.0,1.4112309217453,0.0,0.0,0.0,282.326141357422,0.0,7.33209180831909,0.0,0.946114242076874,42.0,0.0,0.0,8.66418361663818,0.0,0.632392168045044,0.102062076330185,0.0,0.0,5.66418409347534,0.0,0.0721687823534012,0.0,0.0,292.196197509766,1.33209192752838,0.0,0.0,0.0,1.0,0.0,0.102062076330185,321.069000244141,3.80735492706299,0.0,0.0,5.0,188.0625,0.0,0.0,0.0,0.0,27.6939754486084,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.316327929496765,6.08364343643188,0.0,1.0,3.04182171821594,0.0,0.0,0.0,0.119860500097275,0.0,0.0,0.0,0.0,-0.0240863692015409,0.0,5.11288404464722,0.0,-0.0319590643048286,0.0,0.288675129413605,0.0,0.0,3.3938467502594,0.40824830532074,0.0,-0.00359773938544095,0.144337564706802,0.0,2.74318218231201,0.433012694120407,0.0,0.0,0.0,0.153093114495277,0.0,1.89384686946869,1.0,0.40824830532074,-0.000287080794805661,0.0,0.0,0.144337564706802,0.0,1.30671286582947,0.0,0.0,0.0,0.0,0.0,0.0,0.901047587394714,0.0,0.0,0.0,5.14285707473755,0.20412415266037 -InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,7.2664361000061,116.0,2.2491466999054,0.0,0.0,3.44047069549561,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5395290851593,0.0,0.0,0.0,3.29876971244812,0.0,0.0,0.0,12.2043514251709,0.0,0.0,834.049987792969,0.0,0.0,0.0748005658388138,0.695698022842407,6.98839902877808,0.0,0.0,0.0,0.0793963372707367,0.0,333.0,0.0279508493840694,3.0,0.0,5.23150253295898,0.0,0.213764876127243,32.7092437744141,1.0,0.0,3.83358073234558,0.0,0.0,0.0,1600.22729492188,0.0267026145011187,27.5303554534912,0.0,2.68179655075073,942.0,0.0,0.0,40.7556800842285,0.0,1.79920256137848,0.268728733062744,0.0,0.0,47.6760749816895,0.0,0.895973384380341,0.0,0.0,1915.55603027344,50.4690246582031,0.0,0.0,0.503219425678253,10.0,0.0,0.301031023263931,2764.69384765625,5.45943164825439,0.0,0.0,0.0,3048.32055664062,0.0,0.0,0.0,0.0,2821.05224609375,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,,5.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.682415127754211,14.0052347183228,2.0,0.0,18.0313930511475,0.0,0.0,0.0,0.331310391426086,2.0,0.0,4.18404912948608,0.0,-0.172481164336205,0.0,15.5791397094727,0.0,0.0983510389924049,0.0,1.52712869644165,0.0,0.0,10.6200456619263,4.19486522674561,1.0,-0.173962950706482,1.61544716358185,0.0962250456213951,9.52598857879639,7.2463264465332,0.0,0.0,1.0,2.35777282714844,0.688258171081543,8.29075717926025,0.0,10.7125568389893,0.163497358560562,0.0,0.0,2.92925190925598,0.135508760809898,6.78583812713623,11.0,0.0,0.0,0.0,0.0,0.0,5.46850252151489,0.0,0.0,0.0,16.84375,3.35092282295227 -InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,9.474609375,112.0,1.39521718025208,0.0,5.0,5.5,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.51675915718079,0.0,0.0,0.0,0.0,0.0,0.200000002980232,0.0,14.9575386047363,0.0,0.0,1258.07995605469,0.0527046285569668,0.0,0.0471856482326984,0.81125545501709,8.38922882080078,1.0,0.0,0.0,0.101916909217834,0.0,455.0,0.0,0.0,0.0,6.21524238586426,0.0,0.103894390165806,48.767162322998,0.0,0.0,3.99408674240112,0.0,0.0,0.144337564706802,1555.30151367188,0.0,32.1809692382812,0.0,3.08331823348999,1313.0,0.0,0.0,47.1983489990234,0.0,1.4424055814743,0.138888895511627,0.0,2.0,53.1175231933594,0.0,0.88371878862381,0.0,0.0,1755.85192871094,67.4676971435547,0.0,1.98316872119904,0.386247873306274,6.0,0.0,0.337396234273911,2299.2158203125,5.52356195449829,0.0,0.705183923244476,1.0,2208.0,0.0,0.0,0.0,0.0,1933.97277832031,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.705152750015259,8.35640335083008,2.0,1.0,10.7220325469971,0.0,0.0,4.0,0.550151169300079,0.0,0.0,0.0,0.0,-0.374109864234924,0.0,16.8196258544922,0.0,0.164148956537247,0.0,1.42194581031799,0.0,0.0,11.0240755081177,3.31335735321045,3.0,-0.0434444472193718,1.40104818344116,0.0,9.5783109664917,5.36084032058716,1.0,0.0,0.0,2.21787714958191,0.38490018248558,7.66892004013062,1.0,6.31974506378174,-0.139303356409073,0.0,0.0,2.13566446304321,0.0,6.36976718902588,2.0,0.0,0.0,0.0,0.0,0.0,3.77246165275574,0.0,0.0,0.0,19.3263893127441,2.5493061542511 -InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,12.8888893127441,148.0,2.97925233840942,0.0,0.0,6.99768590927124,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,7.73351860046387,0.0,0.0,0.0,0.0,0.0,0.918299555778503,0.0,16.233736038208,0.0,0.0,1531.07995605469,0.0,0.0,0.0722222253680229,0.481433391571045,8.73488807678223,0.0,0.0,0.0,0.0640665143728256,0.0,698.0,0.0,3.0,0.0,5.7615385055542,0.0,0.0668821558356285,34.9523086547852,0.0,0.288675129413605,3.87170839309692,0.0,0.0,0.0,1742.06787109375,0.0,35.8197555541992,0.0,2.53530478477478,2630.0,0.0,0.0,47.7287712097168,0.0,1.62496542930603,0.25,0.0,0.0,52.6426734924316,0.16666667163372,0.768447875976562,0.0,0.0,2007.32958984375,54.3018379211426,0.0,2.92087054252625,0.406992077827454,11.0,0.0,0.34274035692215,2689.95288085938,5.90689039230347,0.0,2.72532725334167,0.0,2845.96215820312,0.0,1.0,0.0,0.0,2675.41528320312,0.5,0.0,0.0,0.0,0.0,1.0626585483551,0.0,0.0,0.0,0.0,46.0,2.0,0.0,0.0,0.0,0.0,103.559997558594,6.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.687534928321838,12.8536071777344,4.0,2.0,22.1577701568604,0.0,0.0,0.0,0.930115342140198,2.0,0.0,0.0,0.0,-0.572204411029816,0.0,21.3467235565186,0.0,0.297173351049423,0.0,1.41611611843109,0.0,0.0,14.6557283401489,3.66347503662109,0.0,-0.53482460975647,1.00851500034332,0.0,12.1293792724609,6.07922649383545,4.0,0.0,0.0,1.31220436096191,0.303155303001404,10.2691268920898,1.0,8.35843467712402,0.445042312145233,0.0,0.0,1.41808581352234,0.0,8.46829319000244,10.0,0.0,0.0,0.0,0.0,0.0,6.86257982254028,0.0,0.0,0.0,24.638671875,4.33945369720459 -InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,7.05078125,108.0,1.60076749324799,0.0,2.0,4.48753452301025,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.87917613983154,0.0,0.0,0.0,1.62008726596832,0.0,0.0,0.0,13.9631786346436,0.0,0.0,1429.06005859375,0.0559016987681389,0.0,0.0520071126520634,2.02014660835266,7.60892820358276,2.0,0.0,0.0,0.100718222558498,0.0,318.0,0.288675129413605,1.0,0.0,7.01827144622803,0.0,0.291222631931305,38.2799415588379,0.0,0.0,3.90527963638306,0.0,0.0,0.144337564706802,1607.62927246094,0.0645497217774391,27.4264812469482,0.0,2.54655718803406,897.0,0.0,1.0,42.0220375061035,0.0,1.54092633724213,0.151374712586403,0.0,1.0,42.4714469909668,1.5,0.964818298816681,0.0,0.0,1857.56323242188,45.2812843322754,0.0,3.14304852485657,0.519043564796448,7.0,0.0,0.291233360767365,2571.75561523438,5.39231729507446,0.0,3.50282764434814,1.0,2449.53588867188,0.0,0.0,0.0,3.0,2300.33618164062,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,30.0,3.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.829162299633026,4.30137777328491,0.0,1.0,11.1031303405762,0.0,0.0,3.0,0.286580473184586,0.0,0.0,1.27618598937988,0.0,-0.148392304778099,0.0,15.6209554672241,0.0,-0.0119691276922822,0.0,2.52648544311523,1.0,0.0,9.78671264648438,4.34382247924805,2.0,0.024682080373168,2.17145109176636,0.288675129413605,9.75438213348389,5.48592615127563,0.0,0.0,0.0,2.46755790710449,0.753933906555176,7.19764614105225,0.0,7.53024482727051,-0.00077779171988368,0.0,0.0,2.84357643127441,0.16666667163372,5.26042699813843,3.0,0.0,0.0,0.0,0.0,0.0,3.72408008575439,0.0,0.0,0.0,17.3553714752197,2.64755797386169 -InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,4.02216053009033,64.0,0.431824386119843,0.0,0.0,2.08333325386047,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.09800910949707,0.0,0.5,0.0,0.0,0.0,0.0,0.0,8.28170585632324,0.0,0.0,100.069999694824,0.0,0.0,0.0139754246920347,0.58396053314209,4.11445999145508,0.0,0.0,0.0,0.0625963509082794,0.0,119.0,0.0,0.0,0.0,3.21195435523987,0.0,0.19560481607914,38.4071731567383,0.0,0.25,2.40994381904602,0.0,0.0,0.0,843.92041015625,0.0,20.017951965332,0.0,1.26207494735718,226.0,0.0,0.0,33.4705390930176,0.0,0.694724321365356,0.0453609228134155,0.0,0.0,50.5102043151855,0.0,0.287960469722748,0.0,0.0,970.124877929688,40.6804885864258,0.0,0.0,0.0782040655612946,4.0,0.0,0.207632824778557,1338.45849609375,4.70043992996216,0.0,0.0,0.0,1299.90417480469,0.0,0.0,0.0,0.0,763.328063964844,0.333333343267441,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.556543111801147,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.413994669914246,1.0,0.0,0.0,0.0,-0.145025447010994,0.0,10.1712083816528,0.0,-0.121415629982948,0.0,1.28246867656708,0.0,0.0,5.94726467132568,3.29137468338013,3.0,0.113941840827465,1.38045263290405,0.0,5.69820785522461,4.43351984024048,0.0,0.0,0.0,1.5317987203598,0.572955191135406,4.73185920715332,1.0,6.28542757034302,-0.100691109895706,0.0,0.0,1.82233166694641,0.0,3.12483382225037,0.0,0.0,0.0,0.0,0.0,0.0,2.13841938972473,0.0,0.0,0.0,11.0769233703613,1.10502922534943 -InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,4.34911251068115,86.0,1.42892241477966,0.0,2.0,2.48828125,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,4.24264049530029,0.0,0.25,0.0,1.15470051765442,0.0,0.0,0.0,11.1137495040894,0.0,0.0,385.070007324219,0.0372678004205227,0.0,0.184332758188248,3.56898164749146,6.59340715408325,0.0,0.0,0.0,0.278502225875854,0.0,183.0,0.892755091190338,0.0,0.0,7.77732419967651,0.0,0.149249538779259,47.1749382019043,2.0,0.0,4.03246784210205,0.0,0.0,0.0641500279307365,1417.59130859375,0.0,27.6350154876709,0.0,3.24216198921204,405.0,0.0,0.0,75.3890151977539,0.0,2.48183035850525,0.347716152667999,0.0,1.0,42.1041107177734,0.0,1.46552443504333,0.0,0.0,1673.32006835938,39.1493873596191,0.0,0.0,0.995282053947449,2.0,0.0,0.615596115589142,2364.078125,5.0,0.0,0.0,2.0,2060.90991210938,0.0,0.0,0.0,0.0,1696.76635742188,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,62.6800003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.860360383987427,3.96540641784668,2.0,2.0,6.87156677246094,0.0,0.0,0.0,0.43500217795372,0.0,0.0,0.730296730995178,0.0,-0.228622242808342,0.0,11.9222850799561,0.0,0.0984530672430992,0.0,2.35380864143372,2.0,0.0,7.39966535568237,3.06982517242432,3.0,-0.0228299684822559,2.3341372013092,0.353553384542465,7.7590389251709,5.29395484924316,0.0,0.0,0.0,3.6075336933136,0.36982524394989,5.42431783676147,2.0,8.15641498565674,-0.199142158031464,0.0,0.0,4.68471479415894,0.0,4.68657207489014,0.0,0.0,0.0,0.0,0.0,0.0,3.92355966567993,0.0,0.0,1.0,12.4567470550537,2.06961703300476 -InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,7.48611116409302,120.0,1.85453188419342,0.0,0.0,4.15879011154175,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.03254318237305,0.0,0.100000001490116,0.0,3.03934264183044,0.0,0.0,0.0,15.0132293701172,0.0,0.0,2198.02001953125,0.0,0.0,0.0481125228106976,1.78978300094604,8.31003284454346,0.0,0.0,0.0,0.073350615799427,0.0,372.0,0.125,4.0,0.0,7.48159074783325,0.0,0.543033123016357,24.5489387512207,2.0,0.0,4.74245452880859,0.0,0.0,0.0,1735.5224609375,0.0833333358168602,24.6641845703125,0.0,2.97808885574341,1156.0,0.0,1.0,37.328369140625,0.0,1.95373404026031,0.136082768440247,0.0,0.0,41.9925537109375,2.71771931648254,1.36320388317108,0.0,0.0,2033.29406738281,37.9925537109375,0.0,7.90068483352661,0.610835075378418,8.0,0.0,0.282691568136215,2923.74340820312,5.52356195449829,0.0,11.8939819335938,0.0,3093.99829101562,0.0,0.0,0.0,2.0519711971283,2675.8642578125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,40.0,6.0,0.0,0.0,0.0,0.0,40.4599990844727,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.706227779388428,4.71541213989258,0.0,0.0,15.7778415679932,0.0,0.0,6.0,0.110232055187225,0.0,0.0,2.62074136734009,0.0,-0.0408682525157928,0.0,17.361442565918,0.0,-0.00921308621764183,0.0,2.60959553718567,2.0,0.0,10.6407718658447,5.83533191680908,0.0,-0.00650922022759914,3.18396806716919,0.16666667163372,10.6116304397583,8.01158237457275,0.0,0.0,0.0,3.48615097999573,1.08662402629852,8.33311748504639,0.0,10.1660957336426,0.015094724483788,0.0,0.0,3.88032364845276,0.16666667163372,6.25698852539062,6.0,0.0,0.0,0.0,0.0,0.0,4.58818483352661,0.0,0.0,0.0,19.3263893127441,3.58888578414917 -InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,13.3752069473267,188.0,4.63225984573364,0.0,0.0,7.15856647491455,0.0714285746216774,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,14.1615562438965,0.0,1.85661208629608,0.0,0.0,0.0,0.686807036399841,0.0,18.5999393463135,0.0,0.0,1876.11999511719,0.0,0.0,0.0976540148258209,0.811091959476471,10.2956247329712,0.0,0.0,0.0,0.132100954651833,0.0,943.0,0.0,3.0,0.0,7.36811017990112,0.0,0.12332459539175,43.2212219238281,0.0,0.0,5.14262294769287,2.0,0.0,0.0,2217.7119140625,0.0,43.8993301391602,0.0,3.42178750038147,4182.0,0.0,0.0,62.2516403198242,0.0,2.27375292778015,0.280068963766098,0.0,0.0,70.2455520629883,0.0,1.21420633792877,0.0,0.0,2629.61938476562,67.7951889038086,0.0,1.49184441566467,0.70404839515686,19.0,0.0,0.517360031604767,3707.36401367188,6.16992521286011,0.0,1.7211811542511,0.0,3996.28662109375,0.0,0.0,0.0,0.0,3615.015625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,61.0,1.0,0.0,0.0,0.0,0.0,155.050003051758,8.0,0.965489387512207,0.0,0.0,0.930241763591766,0.0,0.0,0.0,0.0,3.0,0.863641321659088,11.7611560821533,1.0,1.0,28.1874618530273,0.0,0.0,0.0,0.542315006256104,0.0,0.0,0.0,0.0,-0.156027793884277,0.0,25.8192615509033,0.0,-0.0739272758364677,0.0,2.54052472114563,0.0,0.0,17.2780952453613,6.22369956970215,0.0,-0.0905019268393517,1.63616645336151,0.0,15.703540802002,9.09249496459961,1.0,0.0,0.0,2.03839635848999,0.793623507022858,13.1640119552612,4.0,12.8051338195801,-0.0288224350661039,0.0,0.0,2.28320217132568,0.0,10.7105731964111,12.0,0.0,0.0,0.0,0.0,0.0,8.72226715087891,0.0,0.0,0.0,28.994083404541,6.16128015518188 -InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,7.31985712051392,100.0,1.48720228672028,0.0,6.0,4.25,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,1.5,0.0,0.0,0.0,13.136905670166,0.0,0.0,1384.06005859375,0.0559016987681389,0.0,0.0635847300291061,0.931535124778748,7.6764702796936,2.0,0.0,0.0,0.086346834897995,0.0,291.0,0.0559016987681389,1.0,0.0,6.04389476776123,0.0,0.128973498940468,37.2799415588379,1.0,0.0,4.1069598197937,0.0,0.0,0.144337564706802,1466.45727539062,0.0161374304443598,26.4264812469482,0.0,3.06139326095581,790.0,0.0,0.0,39.1879425048828,0.0,1.8343311548233,0.170103460550308,0.0,1.0,39.9731712341309,0.0,1.2023104429245,0.0,0.0,1690.47534179688,51.3306350708008,0.0,2.09707522392273,0.63822990655899,5.0,0.0,0.22113448381424,2329.2109375,5.32192802429199,0.0,0.482744693756104,3.0,2287.609375,0.0,0.0,0.0,0.25,2197.52783203125,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,28.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.823738873004913,9.83856391906738,0.0,0.0,8.78538227081299,0.0,0.0,2.0,0.297450453042984,0.0,0.0,4.05879878997803,0.0,-0.144292622804642,0.0,14.5875759124756,0.0,-0.0125471195206046,0.0,1.64893853664398,0.0,0.0,9.54866027832031,3.22963523864746,2.0,0.0031556102912873,1.6217337846756,0.144337564706802,8.61419105529785,5.72910070419312,0.0,0.0,0.0,2.57488942146301,0.308925569057465,6.65785646438599,0.0,7.15706396102905,0.00793385040014982,0.0,0.0,2.90368175506592,0.0589255653321743,5.59413719177246,3.0,0.0,0.0,0.0,0.0,0.0,3.60843563079834,0.0,0.0,0.0,16.3718814849854,2.58756160736084 -InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,3.3950617313385,60.0,0.416503101587296,0.0,0.0,2.49307489395142,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,8.31315803527832,0.0,0.0,493.019989013672,0.0,0.0,0.0240562614053488,1.56154644489288,4.27858734130859,0.0,0.0,0.0,0.0500636547803879,0.0,110.0,0.25,1.0,0.0,4.32339096069336,0.0,0.292257726192474,20.4872226715088,0.0,0.0,2.11644005775452,0.0,0.0,0.0,761.038146972656,0.0833333358168602,14.2838296890259,0.0,1.15395152568817,189.0,0.0,1.0,22.5676593780518,0.0,0.84147435426712,0.0680413842201233,0.0,0.0,23.4996452331543,1.5,0.353064090013504,0.0,0.0,853.201232910156,14.2355670928955,0.0,2.72568082809448,0.15523587167263,5.0,0.0,0.170103460550308,1161.56921386719,4.58496236801147,0.0,2.63161587715149,0.0,979.30615234375,0.0,0.0,0.0,3.0,595.306640625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,16.0,3.0,0.0,0.0,0.0,0.0,20.2299995422363,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.741685152053833,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,3.0,0.0887349471449852,0.0,0.0,1.31037068367004,0.0,-0.0199520103633404,0.0,9.35337162017822,0.0,-0.045547753572464,0.0,1.98176753520966,0.0,0.0,5.40970230102539,2.9506402015686,1.0,0.0203751716762781,1.60304808616638,0.288675129413605,5.83056926727295,2.99169087409973,0.0,0.0,0.0,1.46831023693085,0.599679350852966,3.82292246818542,0.0,3.91468596458435,0.00658525573089719,0.0,0.0,1.72230970859528,0.144337564706802,2.33410310745239,3.0,0.0,0.0,0.0,0.0,0.0,1.8916779756546,0.0,0.0,0.0,10.0833330154419,1.13111865520477 -InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,7.34999990463257,72.0,0.939217805862427,,2.0,4.07679986953735,0.0,,,0.800000011920929,0.0,0.0,,0.0,0.0,,,0.0,3.96540641784668,,0.200000002980232,0.0,0.0,,1.26491105556488,,9.35660743713379,0.0,0.0,660.039978027344,0.0,,0.0277777779847383,0.227670907974243,5.13541078567505,0.0,,0.0,0.0277777779847383,,210.0,0.0,2.0,0.0,2.98652410507202,0.0,0.0448895953595638,19.0978755950928,0.0,0.0,1.91775572299957,0.0,,0.0,771.171447753906,0.0,17.9925518035889,0.0,1.25680637359619,446.0,,0.0,23.5414905548096,,0.739975929260254,0.0833333358168602,,0.0,25.3209190368652,0.111111111938953,0.347360581159592,0.0,0.0,855.117126464844,26.6492881774902,0.0,2.58189058303833,0.168736919760704,4.0,,0.0962250456213951,1091.85131835938,5.0,,1.83659911155701,0.0,1121.61254882812,,0.0,,0.0,968.364685058594,0.444444447755814,0.0,,,0.0,0.200000002980232,0.0,,0.0,0.0,22.0,2.0,,0.0,,,52.5999984741211,2.0,0.0,,,0.0,,0.0,0.0,,0.0,0.728590309619904,4.75757694244385,2.0,2.0,9.16719913482666,,,4.0,0.545748293399811,0.0,0.0,0.0,,-0.363224506378174,,11.9662551879883,,0.191436752676964,0.0,0.743570029735565,0.0,,7.70190715789795,1.94548285007477,,-0.029384208843112,0.505391359329224,0.0,6.14408445358276,3.19577264785767,,,,0.676681220531464,0.248005643486977,4.8246955871582,,4.3730788230896,-0.327122509479523,,,0.716039001941681,0.0,3.94007611274719,4.0,,0.0,,,0.0,2.69946551322937,,,,14.0625,1.52689099311829 -InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,5.18559551239014,66.0,0.611921787261963,0.0,1.0,3.59183669090271,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.87917613983154,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,9.02719783782959,0.0,0.0,179.059997558594,0.0,0.0,0.020833333954215,0.614465534687042,4.62962436676025,0.0,0.0,0.0,0.0793735086917877,0.0,168.0,0.0,0.0,0.0,3.60075283050537,0.0,0.145718693733215,39.4616661071777,0.0,0.0,2.34347581863403,0.0,0.0,0.0,836.866333007812,0.0,21.1835803985596,0.0,1.34579718112946,318.0,0.0,0.0,33.1453514099121,0.0,0.911625981330872,0.0555555559694767,0.0,0.0,42.568286895752,0.0,0.406637728214264,0.0,0.0,937.42529296875,32.4479637145996,0.0,0.0,0.13314488530159,6.0,0.0,0.205950379371643,1227.66320800781,4.80735492706299,0.0,0.0,0.0,1117.76635742188,0.0,0.0,0.0,0.0,712.489624023438,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.782510221004486,0.908560276031494,1.0,1.0,7.42111539840698,0.0,0.0,1.0,0.462374329566956,0.0,0.0,0.0,0.0,-0.165841609239578,0.0,10.7151784896851,0.0,-0.205116018652916,0.0,1.28202176094055,0.0,0.0,6.50290775299072,2.33358860015869,3.0,0.18231463432312,1.16525530815125,0.0,6.1345329284668,2.55570721626282,1.0,0.0,0.0,1.13314759731293,0.284517794847488,4.30905485153198,1.0,3.85326457023621,-0.00785452965646982,0.0,0.0,1.51129293441772,0.0,2.90312910079956,2.0,0.0,0.0,0.0,0.0,0.0,2.36031723022461,0.0,0.0,0.0,12.0714282989502,1.38072717189789 -InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,2.34375,28.0,0.0,0.0,2.0,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.25521373748779,0.0,0.0,319.019989013672,0.0,0.0,0.0,2.20710682868958,3.92310404777527,0.0,0.0,0.0,0.0,0.0,38.0,0.5,0.0,0.0,4.54182052612305,0.0,0.0,15.0727415084839,0.0,0.0,1.46155202388763,0.0,0.0,0.0,346.570983886719,0.0,8.61647796630859,0.0,1.20267558097839,46.0,0.0,0.0,10.1179227828979,0.0,0.0,0.0,0.0,0.0,6.44227266311646,1.5,0.0,0.0,0.0,337.362945556641,8.85521221160889,0.0,2.44948983192444,0.0,0.0,0.0,0.0,381.983642578125,3.80735492706299,0.0,0.0,0.0,188.636016845703,0.0,0.0,0.0,0.0,102.967315673828,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.66730785369873,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.164992839097977,0.0,0.0,0.0,0.0,-0.106648869812489,0.0,5.91421365737915,0.0,-0.0220172274857759,0.0,1.56066012382507,0.0,1.0,3.06066012382507,0.75,1.0,0.0825010687112808,1.06066012382507,0.353553384542465,3.31066012382507,1.0,0.0,0.0,0.0,1.55622899532318,0.0,1.0,0.0,0.25,-0.0363313965499401,0.0,0.0,0.400891870260239,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0 -InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,5.02422142028809,60.0,0.553838074207306,0.0,0.0,3.70370364189148,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,7.78435516357422,0.0,0.0,328.040008544922,0.0,0.0,0.0277777779847383,0.427579373121262,4.12189674377441,0.0,0.0,0.0,0.0428372696042061,0.0,144.0,0.0,0.0,0.0,2.99212765693665,0.0,0.0215165745466948,23.0361614227295,0.0,0.0,1.6918066740036,0.0,0.0,0.0,634.539489746094,0.0,16.2801055908203,0.0,0.975118100643158,262.0,0.0,0.0,23.6704959869385,0.0,0.564120888710022,0.0833333358168602,0.0,0.0,21.7807807922363,0.0,0.28332856297493,0.0,0.0,691.6591796875,16.8799991607666,0.0,0.854574024677277,0.0945765152573586,6.0,0.0,0.142258897423744,857.682006835938,4.70043992996216,0.0,1.70914804935455,1.0,733.721923828125,0.0,0.0,0.0,0.0,524.53466796875,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.735978245735168,3.53277564048767,1.0,1.0,6.28519821166992,0.0,0.0,1.0,0.38379779458046,0.0,0.0,0.0,0.0,-0.153553768992424,0.0,9.84493541717529,0.0,-0.150664940476418,0.0,1.0618349313736,1.0,0.0,6.09222412109375,1.92735350131989,1.0,0.123567394912243,0.550152063369751,0.0,5.59480619430542,1.82243645191193,1.0,0.0,0.0,0.541674971580505,0.235702261328697,3.88818764686584,1.0,2.34208154678345,0.0386367365717888,0.0,0.0,0.525110840797424,0.0,2.57175087928772,4.0,0.0,0.0,0.0,0.0,0.0,1.87254202365875,0.0,0.0,0.0,11.0769233703613,1.10182154178619 -InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,4.7039999961853,84.0,1.52478992938995,,1.0,2.83111119270325,0.0,,,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,3.14734530448914,,0.0,0.0,1.43721640110016,,0.63245552778244,,9.65008163452148,0.0,0.0,784.039978027344,0.0360843911767006,,0.135100573301315,1.09919619560242,5.16204738616943,0.0,,0.0,0.190714806318283,,208.0,0.144337564706802,1.0,0.0,4.39117097854614,0.0,0.0328614637255669,18.6833953857422,1.0,0.0,2.44751119613647,0.0,,0.0833333358168602,902.191467285156,0.0,18.9928302764893,0.0,1.81172013282776,425.0,,0.0,29.2060451507568,,1.22671377658844,0.341746121644974,,0.0,25.2652988433838,0.595275402069092,0.60541707277298,0.0,0.0,1052.16345214844,21.6570148468018,0.0,2.70229744911194,0.323538035154343,5.0,,0.58547580242157,1517.44091796875,5.0,,3.10280632972717,1.0,1305.22058105469,,0.0,,1.56827390193939,1047.15185546875,0.5,0.0,,,0.0,0.333333343267441,0.0,,1.0,0.0,22.0,3.0,,0.0,,,51.0499992370605,3.0,0.0,,,0.0,,0.0,0.0,,1.0,0.624947071075439,3.14734530448914,0.0,1.0,6.85405731201172,,,2.0,0.422109037637711,0.0,0.0,1.51967132091522,,-0.309886932373047,,11.7591485977173,,0.124199606478214,0.0,1.96519804000854,0.0,,7.51596832275391,2.73729491233826,,0.0409429334104061,1.08976674079895,0.25,7.43650150299072,4.53355503082275,,,,1.63325119018555,0.136082768440247,5.36593198776245,,6.39498090744019,-0.165384143590927,,,1.84952402114868,0.0,4.44936418533325,3.0,,0.0,,,0.0,3.6977527141571,,,,12.4567470550537,2.29166650772095 -InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,6.96320009231567,88.0,1.43432748317719,0.0,0.0,3.75,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.7063150405884,0.0,0.0,990.02001953125,0.0,0.0,0.0641500279307365,0.540930271148682,6.00955057144165,0.0,0.0,0.0,0.0370370373129845,0.0,231.0,0.0,2.0,0.0,4.48704481124878,0.0,0.113993309438229,19.1344566345215,1.0,0.0,2.95353531837463,0.0,0.0,0.0,1192.95935058594,0.0,19.8306484222412,0.0,2.02678084373474,575.0,0.0,0.0,26.0517425537109,0.0,1.42042076587677,0.20412415266037,0.0,1.0,27.660737991333,0.5,0.662008166313171,0.0,0.0,1365.228515625,27.9931087493896,0.0,3.47665739059448,0.376480937004089,10.0,0.0,0.117851130664349,1817.49609375,5.16992521286011,0.0,2.55577230453491,0.0,1875.41162109375,0.0,0.0,0.0,0.0,1727.71813964844,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,2.0,0.0,0.0,0.0,0.0,20.3099994659424,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.681207716464996,13.9952611923218,1.0,1.0,14.2708406448364,0.0,0.0,0.0,0.207722350955009,0.0,0.0,0.0,0.0,-0.12873138487339,0.0,12.9578189849854,0.0,0.0487277060747147,0.0,0.970227897167206,1.0,0.0,8.69837760925293,2.47874140739441,0.0,-0.024456487968564,1.02157700061798,0.0,7.4766640663147,3.66945195198059,0.0,0.0,0.0,1.30304384231567,0.367711216211319,6.04701137542725,1.0,5.67989349365234,0.00293182791210711,0.0,0.0,1.68163049221039,0.0,4.72607946395874,10.0,0.0,0.0,0.0,0.0,0.0,3.88240218162537,0.0,0.0,0.0,14.4099721908569,2.071697473526 -InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,4.0,44.0,0.319035589694977,0.0,1.0,3.11111116409302,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.24855852127075,0.0,0.0,439.010009765625,0.0,0.0,0.0320750139653683,0.353553384542465,3.58316898345947,0.0,0.0,0.0,0.0226804614067078,0.0,92.0,0.0,1.0,0.0,2.66700649261475,0.0,0.0,10.3599882125854,0.0,0.0,1.40050220489502,0.0,0.0,0.0,518.048767089844,0.0,10.1661853790283,0.0,0.985878348350525,126.0,0.0,0.0,12.3323707580566,0.0,0.564235091209412,0.102062076330185,0.0,0.0,9.16618537902832,0.0,0.214650183916092,0.0,0.0,547.326354980469,7.33237028121948,0.0,1.46086823940277,0.0977392047643661,5.0,0.0,0.0721687823534012,637.277465820312,4.32192802429199,0.0,1.15470051765442,2.0,488.340484619141,0.0,0.0,0.0,0.0,331.228759765625,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,26.0200004577637,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.765105187892914,7.73231601715088,0.0,0.0,5.63817358016968,0.0,0.0,1.0,0.0299612805247307,0.0,0.0,0.0,0.0,-0.00714539038017392,0.0,7.39734125137329,0.0,-0.0102679599076509,0.0,0.61237245798111,1.0,0.0,4.7876935005188,0.642228543758392,0.0,0.0014676081482321,0.321975260972977,0.0,4.13358497619629,1.04188847541809,0.0,0.0,0.0,0.439826399087906,0.0,2.5294828414917,0.0,1.09341299533844,0.000889695598743856,0.0,0.0,0.377862244844437,0.0,2.08950853347778,5.0,0.0,0.0,0.0,0.0,0.0,1.45456779003143,0.0,0.0,0.0,8.10000038146973,0.595522046089172 -InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,16.6316928863525,152.0,1.74521541595459,0.0,3.0,13.0375738143921,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,3.01175236701965,0.0,0.0,0.0,1.18259084224701,0.0,0.5,0.0,21.8660202026367,0.0,0.0,4569.02001953125,0.0,0.0,0.0441941730678082,1.89205646514893,11.7496709823608,0.0,0.0,0.0,0.158098042011261,0.0,1141.0,0.176776692271233,6.0,0.0,9.44122123718262,0.0,0.249318152666092,34.5489387512207,0.0,0.0,5.81564903259277,0.0,0.0,0.0,2321.62646484375,0.0510310381650925,33.9962768554688,0.0,3.73140048980713,4618.0,0.0,1.0,44.4386520385742,0.0,1.98293280601501,0.0589255653321743,0.0,0.0,45.6604614257812,2.87451529502869,1.41013729572296,0.0,0.0,2520.07885742188,38.6641845703125,0.0,16.7392387390137,0.529545068740845,12.0,0.0,0.218443363904953,3157.11083984375,6.04439401626587,0.0,8.3827018737793,3.0,3101.64038085938,0.0,0.0,0.0,1.49277532100677,2660.9443359375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,44.0,8.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.676844000816345,19.1707859039307,1.0,7.0,18.6885356903076,0.0,0.0,7.0,0.286501944065094,0.0,0.0,2.57501292228699,0.0,-0.205071851611137,0.0,24.8551597595215,0.0,0.116259053349495,0.0,2.74146008491516,0.0,0.0,15.5625867843628,4.92043304443359,0.0,-0.0611844472587109,2.71184825897217,0.20412415266037,13.8665323257446,6.3897385597229,1.0,0.0,0.0,3.53364133834839,0.534517824649811,10.1511459350586,1.0,6.55721378326416,0.00548312906175852,0.0,0.0,3.44261074066162,0.0833333358168602,6.88434457778931,0.0,0.0,0.0,0.0,0.0,0.0,4.19538545608521,0.0,0.0,0.0,31.0303039550781,3.26522040367126 -InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.75,66.0,0.844240128993988,0.0,0.0,1.33136093616486,0.0,0.0,1.0,0.666666686534882,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.944940805435181,0.0,0.0,0.0,0.0,0.0,6.38743495941162,0.0,0.0,192.050003051758,0.048472922295332,0.0,0.145005211234093,0.542526960372925,4.05389451980591,0.0,0.0,0.0,0.182958841323853,0.0,105.0,0.0323152802884579,1.0,0.0,3.26986527442932,0.0,0.11712346971035,20.8111476898193,0.0,0.0,2.35721158981323,0.0,0.0,0.0680413842201233,851.110656738281,0.00932861771434546,22.3943252563477,0.0,1.71350407600403,170.0,0.0,0.0,28.7728691101074,0.0,0.994844377040863,0.383682519197464,0.0,0.0,26.8850765228271,0.0,0.430215120315552,0.0,0.0,1011.07263183594,17.5436458587646,0.0,0.0,0.219275966286659,5.0,0.0,0.684640526771545,1511.94177246094,4.58496236801147,0.0,0.0,0.0,1207.29064941406,0.0,0.0,0.0,0.0,650.422912597656,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,71.620002746582,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.659144639968872,3.96540641784668,1.0,1.0,5.55315780639648,0.0,0.0,0.0,0.272041648626328,0.0,0.0,0.0,0.0,-0.165845021605492,0.0,8.76758480072021,0.0,0.149628207087517,0.0,1.54011297225952,0.0,0.0,5.61099052429199,2.80213809013367,0.0,-0.182315424084663,1.03281950950623,0.20412415266037,5.72479391098022,4.93283939361572,0.0,0.0,0.0,1.45228886604309,0.428855359554291,4.40215826034546,2.0,6.51542568206787,0.0627093464136124,0.0,0.0,1.43801152706146,0.0833333358168602,3.94350004196167,4.0,0.0,0.0,0.0,0.0,0.0,2.81080460548401,0.0,0.0,0.0,8.59171581268311,1.36740863323212 -InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,4.48148155212402,62.0,0.480059146881104,0.0,0.0,2.26843094825745,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.08364343643188,0.0,0.5,0.0,0.0,0.0,0.5,0.0,8.18619728088379,0.0,0.0,205.050003051758,0.0,0.0,0.020833333954215,0.486501425504684,4.08468055725098,0.0,0.0,0.0,0.0661673992872238,0.0,107.0,0.0,1.0,0.0,3.05700969696045,0.0,0.0984921529889107,30.7489147186279,0.0,0.0,2.08938550949097,0.0,0.0,0.0,765.266784667969,0.0,18.2318420410156,0.0,1.39634561538696,226.0,0.0,0.0,27.9097862243652,0.0,0.856650769710541,0.0555555559694767,0.0,0.0,35.0153160095215,0.0,0.244910433888435,0.0,0.0,872.808410644531,37.8123054504395,0.0,0.447213590145111,0.100036710500717,5.0,0.0,0.182469829916954,1178.14831542969,4.70043992996216,0.0,1.61098504066467,0.0,1164.56408691406,0.0,0.0,0.0,0.0,794.781677246094,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.77512526512146,1.0,1.0,1.0,4.74510288238525,0.0,0.0,0.0,0.414149522781372,0.0,0.0,0.0,0.0,-0.179846987128258,0.0,10.0080718994141,0.0,0.0126771638169885,0.0,1.05193173885345,0.0,0.0,6.07458591461182,2.37329196929932,2.0,-0.167819365859032,0.953509449958801,0.0,5.42538833618164,4.11451005935669,1.0,0.0,0.0,1.27276432514191,0.331264495849609,4.2009105682373,1.0,5.51226091384888,0.161904260516167,0.0,0.0,1.48338282108307,0.0,3.55964088439941,2.0,0.0,0.0,0.0,0.0,0.0,2.40202164649963,0.0,0.0,0.0,11.0769233703613,0.84684157371521 -InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,9.33333301544189,106.0,2.0134174823761,0.0,9.0,4.99671268463135,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.13593721389771,0.0,0.25,0.0,0.0,0.0,0.400000005960464,0.0,14.4681510925293,0.0,0.0,2038.05004882812,0.0,0.0,0.212861090898514,0.628559231758118,9.57429885864258,1.0,0.0,0.0,0.170400381088257,0.0,403.0,0.0,1.0,0.0,7.28036165237427,0.0,0.141514807939529,30.8111476898193,2.0,0.0,5.69771766662598,0.0,0.0,0.0,1601.94946289062,0.0,28.0554981231689,0.0,4.63077735900879,1086.0,0.0,0.0,35.8306770324707,0.0,3.5913724899292,0.157617628574371,0.0,0.0,39.6610488891602,0.142857149243355,1.98993325233459,0.0,0.0,1829.66186523438,42.7083549499512,0.0,3.05166077613831,1.34679663181305,3.0,0.0,0.234186708927155,2444.97412109375,5.45943164825439,0.0,2.15865564346313,6.0,2567.93286132812,0.0,0.0,0.0,0.0,2340.74169921875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.747515738010406,8.3165111541748,0.0,4.0,16.4871616363525,0.0,0.0,5.0,0.385847330093384,0.0,0.0,0.0,0.0,-0.0798235014081001,0.0,15.9493827819824,0.0,-0.050405390560627,0.0,1.08251559734344,2.0,0.0,10.66823387146,2.68069767951965,0.0,-0.134456500411034,1.58955371379852,0.0,8.8524751663208,4.97807788848877,1.0,0.0,0.0,2.61138033866882,0.296023726463318,7.11196231842041,2.0,6.81432247161865,-0.0170368682593107,0.0,0.0,3.32676243782043,0.0,6.21246337890625,0.0,0.0,0.0,0.0,0.0,0.0,4.68354272842407,0.0,0.0,1.0,18.3402652740479,3.1129903793335 -InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,2.51999998092651,36.0,0.0,0.0,0.0,1.79999995231628,0.0,0.0,2.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,3.94355487823486,0.0,0.0,88.0400009155273,0.0,0.0,0.0166666675359011,0.115470051765442,2.00511074066162,0.0,0.0,0.0,0.01490711979568,0.0,58.0,0.0,0.0,0.0,1.24973106384277,0.0,0.0,10.2689142227173,0.0,0.0,0.6363884806633,0.0,0.0,0.0,256.398010253906,0.0,9.35654258728027,0.0,0.31819424033165,62.0,0.0,0.0,12.4358568191528,0.0,0.185819894075394,0.0833333358168602,0.0,0.0,9.10348606109619,0.0,0.0298142395913601,0.0,0.0,272.112457275391,2.66418385505676,0.0,0.0,0.0,2.0,0.0,0.16666667163372,321.285400390625,4.0,0.0,0.0,0.0,212.157257080078,0.0,0.0,0.0,0.0,53.5209732055664,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.529770731925964,1.0,2.0,0.0,2.82842707633972,0.0,0.0,0.0,0.198094815015793,2.0,0.0,0.0,0.0,-0.0912953838706017,0.0,5.98312759399414,0.0,-0.0210751444101334,0.0,0.577350258827209,0.0,0.0,3.78769373893738,0.816496610641479,0.0,0.0631899237632751,0.118306443095207,0.0,3.3650438785553,0.760079681873322,0.0,0.0,0.0,0.088967464864254,0.0,2.30453038215637,0.0,1.13807117938995,-0.0779722630977631,0.0,0.0,0.0860826075077057,0.0,1.4267463684082,2.0,0.0,0.0,0.0,0.0,0.0,1.30473780632019,0.0,0.0,0.0,6.125,0.333333343267441 -InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,4.7039999961853,84.0,1.68680465221405,0.0,1.0,2.83111119270325,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,1.43721640110016,0.0,0.0,0.0,10.4247560501099,0.0,0.0,985.02001953125,0.0,0.0,0.0420984588563442,1.18406677246094,5.76529026031494,0.0,0.0,0.0,0.108837112784386,0.0,223.0,0.144337564706802,3.0,0.0,4.81444072723389,0.0,0.0625,17.1344566345215,0.0,0.0,2.76106548309326,0.0,0.0,0.0,1111.56408691406,0.0,17.9965553283691,0.0,2.21726036071777,425.0,0.0,0.0,26.8272018432617,0.0,1.34949052333832,0.116153903305531,0.0,0.0,25.1627388000488,1.17047572135925,0.802255868911743,0.0,0.0,1295.2197265625,21.9965553283691,0.0,5.01582050323486,0.429923564195633,6.0,0.0,0.347887694835663,1856.58715820312,5.0,0.0,4.5214262008667,0.0,1763.73461914062,0.0,0.0,0.0,1.80720400810242,1356.21643066406,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,4.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.804174184799194,3.24283146858215,0.0,1.0,9.20227718353271,0.0,0.0,5.0,0.221784844994545,0.0,0.0,1.56207597255707,0.0,-0.0921007469296455,0.0,11.7591485977173,0.0,-0.0378637462854385,0.0,1.94968259334564,0.0,0.0,7.51596832275391,2.73131132125854,0.0,0.0082508884370327,1.29027354717255,0.25,7.44143295288086,4.94963073730469,1.0,0.0,0.0,2.10364699363708,0.164266422390938,5.27386426925659,0.0,6.79439353942871,-0.0330193378031254,0.0,0.0,2.38561940193176,0.0,4.79595565795898,3.0,0.0,0.0,0.0,0.0,0.0,3.64696288108826,0.0,0.0,0.0,12.4567470550537,2.4912314414978 -InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,6.40582704544067,104.0,2.02689647674561,0.0,1.0,3.62130188941956,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.92513632774353,0.0,0.0,0.0,1.37753260135651,0.0,0.0,0.0,11.2944574356079,0.0,0.0,776.080017089844,0.0,0.0,0.0541300922632217,0.707448959350586,6.34039735794067,2.0,0.0,0.0,0.0933028012514114,0.0,317.0,0.0134987309575081,1.0,0.0,4.85109949111938,0.0,0.168842926621437,34.0733184814453,0.0,0.0,3.57219219207764,0.0,0.0,0.0,1183.64111328125,0.00449957698583603,26.2200984954834,0.0,2.26736545562744,797.0,0.0,0.0,43.5361862182617,0.0,1.37162125110626,0.138888895511627,0.0,1.0,48.9999122619629,0.0,0.754760503768921,0.0,0.0,1387.61462402344,40.5771141052246,0.0,0.783501863479614,0.464842200279236,5.0,0.0,0.272249013185501,1940.05639648438,5.32192802429199,0.0,1.22089838981628,2.0,1992.6435546875,0.0,0.0,0.0,0.111111111938953,1578.6201171875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,33.0,1.0,0.0,0.0,0.0,0.0,,2.0,0.333333343267441,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.694987177848816,3.92513632774353,1.0,1.0,8.69380855560303,0.0,0.0,2.0,0.594916343688965,0.0,0.0,1.61098504066467,0.0,-0.272082686424255,0.0,14.9138488769531,0.0,-0.108447074890137,0.0,2.36467933654785,2.0,0.0,9.34155368804932,4.44852209091187,1.0,0.0903846770524979,1.52401638031006,0.288675129413605,9.11740112304688,6.05244159698486,0.0,0.0,3.0,1.81097424030304,0.786957681179047,7.18844079971313,1.0,7.99207496643066,-0.00165700307115912,0.0,0.0,1.92012345790863,0.144337564706802,5.39546060562134,4.0,0.0,0.0,0.0,0.0,0.0,4.07628583908081,0.0,0.0,0.0,16.3718814849854,2.67729735374451 -InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,7.2664361000061,116.0,2.51125693321228,0.0,6.0,3.75308632850647,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.18224716186523,0.0,0.0,0.0,2.0,0.0,0.0,0.0,14.0835390090942,0.0,0.0,1563.06994628906,0.0899223908782005,0.0,0.128707602620125,0.899398744106293,8.34843254089355,2.0,0.0,0.0,0.173508182168007,0.0,354.0,0.0294627826660872,1.0,0.0,6.50120544433594,0.0,0.100940354168415,40.0544090270996,0.0,0.0,4.4887170791626,0.0,0.0,0.246399641036987,1584.39526367188,0.00850517302751541,30.4227561950684,0.0,3.46676063537598,1000.0,0.0,0.0,46.2907791137695,0.0,2.03283381462097,0.373366594314575,0.0,1.0,45.3567276000977,0.0,1.43963015079498,0.0,0.0,1869.89819335938,59.1927146911621,0.0,1.84706079959869,0.828609704971313,5.0,0.0,0.523883938789368,2677.78686523438,5.45943164825439,0.0,0.689297556877136,4.0,2576.9951171875,0.0,0.0,0.0,0.200000002980232,2571.51806640625,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,32.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.714452743530273,8.59684944152832,0.0,0.0,11.1509618759155,0.0,0.0,3.0,0.54921168088913,0.0,0.0,3.47938084602356,0.0,-0.318835407495499,0.0,15.5791397094727,0.0,-0.0384028926491737,0.0,1.66026616096497,1.0,0.0,10.6269588470459,3.5301513671875,2.0,0.102309867739677,1.63130581378937,0.102062076330185,9.61647987365723,6.55422782897949,2.0,0.0,0.0,2.62685322761536,0.260110020637512,7.83062505722046,0.0,8.4313440322876,-0.000936301541514695,0.0,0.0,2.93938231468201,0.0416666679084301,6.96333885192871,3.0,0.0,0.0,0.0,0.0,0.0,4.74748420715332,0.0,0.0,0.0,16.84375,3.71878933906555 -InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,7.71349859237671,112.0,1.9277560710907,0.0,0.0,4.30839014053345,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.91424512863159,0.0,0.333333343267441,0.0,3.14734530448914,0.0,0.816496610641479,0.0,13.7276496887207,0.0,0.0,1059.05004882812,0.0,0.0,0.0555555559694767,1.05220520496368,7.54888582229614,0.0,0.0,0.0,0.0907718539237976,0.0,337.0,0.0279508493840694,2.0,0.0,6.05113124847412,0.0,0.145252838730812,39.7489128112793,1.0,0.0,3.66609668731689,0.0,0.0,0.0,1536.28918457031,0.0232923738658428,28.2318420410156,0.0,2.33588099479675,993.0,0.0,0.0,43.906063079834,0.0,1.64509081840515,0.16666667163372,0.0,0.0,48.3447151184082,0.5,0.989488005638123,0.0,0.0,1787.08056640625,43.8848533630371,0.0,2.46885371208191,0.515265464782715,10.0,0.0,0.25,2507.5107421875,5.45943164825439,0.0,2.92173647880554,1.0,2666.365234375,0.0,0.0,0.0,0.5,2432.45239257812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,36.0,2.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.707413196563721,8.69190216064453,1.0,1.0,15.5898456573486,0.0,0.0,2.0,0.423472315073013,0.0,0.0,3.26598644256592,0.0,-0.185796201229095,0.0,16.3280620574951,0.0,-0.103609539568424,0.0,2.07462286949158,1.0,0.0,10.335259437561,4.58840990066528,2.0,0.134018659591675,1.61715066432953,0.0962250456213951,9.81021308898926,6.98256731033325,1.0,0.0,0.0,1.91883623600006,0.733301997184753,7.67780923843384,1.0,9.56938934326172,0.0234984494745731,0.0,0.0,2.21772146224976,0.164266422390938,5.86328792572021,8.0,0.0,0.0,0.0,0.0,0.0,4.49943161010742,0.0,0.0,0.0,18.3402652740479,3.01444935798645 -InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,8.22684288024902,82.0,1.09092390537262,,4.0,3.99583768844604,0.0,,,0.75,0.0,0.0,,0.0,0.0,,,0.0,3.30192732810974,,0.0,0.0,0.0,,0.25,,11.9580812454224,0.0,0.0,1138.0400390625,0.0,,0.0240562614053488,0.403632521629333,6.6851634979248,0.0,,0.0,0.0447789765894413,,199.0,0.0,2.0,0.0,4.27240991592407,0.0,0.0882295519113541,27.6216793060303,0.0,0.0,3.13706588745117,0.0,,0.0,1180.94067382812,0.0,21.446569442749,0.0,2.1685688495636,569.0,,0.0,26.8893165588379,,1.4793416261673,0.0680413842201233,,,35.5335540771484,0.451168537139893,0.801738023757935,0.0,0.0,1337.33093261719,36.8369598388672,0.0,5.12322807312012,0.354189842939377,4.0,,0.135508760809898,1782.46008300781,5.16992521286011,,3.27953839302063,2.0,2004.66821289062,,0.0,,0.0,1867.35388183594,0.428571432828903,0.0,,,0.0,0.0,0.0,,0.0,0.0,28.0,3.0,,0.0,,,29.5400009155273,3.0,0.0,,,0.0,,0.0,0.0,,0.0,0.773344218730927,6.41050004959106,1.0,1.0,11.7720756530762,,,3.0,0.433464467525482,0.0,0.0,0.0,,-0.272866606712341,,13.5436058044434,,0.0924912318587303,0.0,0.816229462623596,0.0,,8.68860054016113,2.43504238128662,,-0.0926800742745399,1.07702970504761,0.0,6.6829719543457,4.17402601242065,,,,1.65428960323334,0.252697080373764,5.77849531173706,,6.2009449005127,0.0607315376400948,,,2.10011291503906,0.0,4.55618572235107,3.0,,0.0,,,0.0,3.67804598808289,,,,16.0555553436279,2.2061812877655 -InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,3.76470589637756,108.0,1.57623195648193,0.0,1.0,1.59933364391327,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.176776692271233,3.78929138183594,0.0,0.25,0.0,3.67097783088684,0.0,0.0,0.0,11.4706544876099,0.530330061912537,0.0,655.049987792969,0.425698399543762,0.0,0.481943398714066,1.73357236385345,6.40211963653564,0.0,0.0,0.176776692271233,0.951298296451569,0.0,226.0,0.176776692271233,0.0,0.0,6.28722429275513,0.557677507400513,0.511588871479034,35.3344345092773,0.0,0.0,4.51534080505371,0.0,0.0,0.487938940525055,1334.72875976562,0.120663210749626,25.0662136077881,0.0,3.02415728569031,542.0,0.0,2.0,41.242805480957,0.0,1.74781429767609,1.03428184986115,0.0,1.0,42.958797454834,0.333333343267441,1.05126416683197,0.0,0.0,1662.33947753906,43.4339790344238,0.0,1.84957933425903,0.541323840618134,6.0,0.0,2.47626256942749,2409.38549804688,5.16992521286011,0.0,2.58640933036804,1.0,2202.01806640625,0.0,0.0,0.0,2.82842707633972,1665.06970214844,0.428571432828903,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,31.0,2.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.818414568901062,1.79389321804047,2.0,2.0,8.43566703796387,0.0,0.0,2.0,0.344547629356384,0.0,0.0,2.55577230453491,0.0,-0.163417145609856,0.0,13.2925291061401,0.0,0.133929923176765,0.0,2.44306230545044,0.0,0.0,8.29334831237793,5.82714796066284,2.0,-0.233697444200516,3.17748928070068,0.20412415266037,8.84394073486328,9.2583703994751,0.0,0.0,0.0,3.86199474334717,1.09219539165497,7.66134548187256,2.0,13.1276941299438,0.173172414302826,0.0,0.0,4.3005895614624,0.235702261328697,6.22451829910278,3.0,0.0,0.0,0.0,0.0,0.0,4.30947589874268,0.0,0.0,0.0,13.0050001144409,2.95137143135071 -InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,2.93877553939819,108.0,2.03003001213074,0.0,0.0,0.900890529155731,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.08567523956299,0.0,0.0,0.0,8.54785442352295,0.0,0.0,0.0,13.3240051269531,0.0,0.0,304.070007324219,0.137066692113876,0.0,0.685173511505127,2.70293641090393,7.55035066604614,0.0,0.0,0.0,2.18948459625244,0.0,166.0,0.324377715587616,0.0,0.0,8.28638744354248,0.0,2.69271945953369,70.9892730712891,4.0,0.0,8.60579872131348,0.0,0.0,0.179558381438255,2293.88208007812,1.02878987789154,32.6621627807617,0.0,6.59653854370117,388.0,0.0,0.0,73.9405517578125,0.0,4.82770586013794,0.786638617515564,0.0,0.0,144.78271484375,0.0,3.05369520187378,0.0,0.0,3031.349609375,118.978088378906,0.0,0.0,1.55455756187439,4.0,0.0,2.36799788475037,5338.248046875,5.08746290206909,0.0,0.0,2.0,5204.19580078125,0.0,0.0,0.0,0.0,2816.2841796875,0.5,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,3.0,0.0,42.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.558619022369385,1.0,0.0,2.0,4.47979211807251,0.0,0.0,0.0,0.302197933197021,0.0,0.0,2.03964900970459,0.0,-0.00938520021736622,0.0,12.8009653091431,0.0,-0.0841009095311165,0.0,2.61046195030212,3.0,0.0,7.70324802398682,8.76909351348877,7.0,-0.153267174959183,9.21094512939453,0.291666656732559,8.45464515686035,15.9072532653809,0.0,0.0,0.0,16.0753898620605,2.42120456695557,8.77745246887207,0.0,26.2001781463623,0.0142642995342612,0.0,0.0,26.106128692627,0.863365292549133,7.15872097015381,0.0,0.0,0.0,0.0,0.0,0.0,5.42301988601685,0.0,0.0,0.0,12.055401802063,3.6037712097168 -InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,5.18559551239014,66.0,0.5791956782341,0.0,0.0,3.59183669090271,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.87917613983154,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,8.84089851379395,0.0,0.0,302.049987792969,0.0,0.0,0.0240562614053488,0.582126975059509,4.60551023483276,0.0,0.0,0.0,0.0643754005432129,0.0,168.0,0.0,0.0,0.0,3.51669716835022,0.0,0.0600924119353294,31.7489147186279,0.0,0.0,2.07590556144714,0.0,0.0,0.0,776.630920410156,0.0,19.2318420410156,0.0,1.26468169689178,316.0,0.0,0.0,29.5739707946777,0.0,0.750403881072998,0.0680413842201233,0.0,0.0,31.6162414550781,0.0,0.359954923391342,0.0,0.0,861.397155761719,27.5642414093018,0.0,0.646330416202545,0.132234662771225,6.0,0.0,0.184195280075073,1109.24572753906,4.80735492706299,0.0,1.85053586959839,1.0,1002.97418212891,0.0,0.0,0.0,0.0,695.629150390625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.953249633312225,1.65096366405487,1.0,1.0,6.58555555343628,0.0,0.0,1.0,0.414854943752289,0.0,0.0,0.0,0.0,-0.15866807103157,0.0,10.7151784896851,0.0,-0.177628308534622,0.0,1.26007962226868,1.0,0.0,6.50290775299072,2.51532387733459,2.0,0.185659170150757,0.849579513072968,0.0,6.11259078979492,2.44182443618774,1.0,0.0,0.0,0.923094213008881,0.353553384542465,4.42175436019897,1.0,3.46788930892944,-0.0368339642882347,0.0,0.0,1.03878808021545,0.0,2.827956199646,3.0,0.0,0.0,0.0,0.0,0.0,2.205730676651,0.0,0.0,0.0,12.0714282989502,1.2748931646347 -InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,3.9375,30.0,0.0,0.0,0.0,7.19999980926514,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.68328142166138,0.0,0.0,113.059997558594,0.0,0.0,0.0,0.335410207509995,2.59164071083069,2.0,0.0,0.0,0.0,0.0,56.0,0.0,0.0,0.200000002980232,1.84164083003998,0.0,0.0,21.6954574584961,0.0,1.63299322128296,0.522910177707672,0.0,0.0,0.0,463.039764404297,0.0,11.3642997741699,0.0,0.230205103754997,74.0,0.0,0.0,17.5062026977539,0.0,0.211977556347847,0.0,0.0,0.0,9.94690418243408,0.0,0.0,0.0,0.0,444.935516357422,7.67194080352783,0.0,0.0,0.0,0.0,0.0,0.0,444.795806884766,4.0,0.0,0.0,0.0,293.127532958984,0.0,0.0,2.0,0.0,228.941986083984,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,2.0,0.0,0.0,149.360000610352,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.445820510387421,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.127752795815468,0.0,0.0,0.0,0.0,-0.081574983894825,0.0,6.56891393661499,0.0,-0.00648657139390707,0.0,0.816496610641479,0.0,0.0,3.62589764595032,0.577350258827209,0.0,0.0625286996364594,0.167705103754997,0.0,3.3650438785553,0.333333343267441,0.0,0.0,0.0,0.0838525518774986,0.0,1.32136726379395,0.0,0.666666686534882,-0.0573898293077946,0.0,0.0,0.154426276683807,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,8.0,0.0 -InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,25.0956726074219,344.0,6.86442995071411,0.0,6.0,14.5880489349365,0.0,0.0,5.0,0.923076927661896,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.57018876075745,0.0,8.43344783782959,0.0,7.85780143737793,0.0,41.5266075134277,0.0,0.0,18210.1796875,0.0,0.0,0.0729258581995964,3.93277454376221,23.4467678070068,0.0,0.0,0.0,0.257648050785065,0.0,2593.0,0.19832518696785,1.0,0.0,19.9492092132568,0.0,0.69092470407486,79.5259628295898,5.0,0.0,14.0400400161743,0.0,0.0,0.0,4781.43408203125,0.0359928272664547,78.1329498291016,0.0,10.3356018066406,20549.0,0.0,0.0,120.710205078125,0.0,6.7848014831543,0.126311302185059,0.0,1.0,148.128128051758,8.62070846557617,4.0680136680603,0.0,0.0,5630.22021484375,161.290588378906,0.0,16.1263046264648,2.3083975315094,4.0,0.0,0.620830178260803,8122.3515625,7.04439401626587,0.0,35.9142837524414,20.0,9444.3603515625,0.0,0.0,0.0,5.77380418777466,10029.58203125,0.479999989271164,0.0,0.0,0.0,0.727928221225739,4.57831048965454,0.0,0.0,3.0,0.0,124.0,14.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,7.85652256011963,2.0,3.0,33.2530250549316,0.0,0.0,12.0,2.41405749320984,0.0,0.0,3.52173233032227,0.0,-1.02771043777466,0.0,49.6367340087891,0.0,-0.511655390262604,0.0,7.14507865905762,18.0,0.0,30.7581310272217,15.0467081069946,0.0,0.242509827017784,7.03544282913208,0.525238394737244,29.67991065979,24.0956211090088,9.0,0.0,0.0,10.2175445556641,2.01844692230225,23.9019260406494,3.0,35.5588073730469,0.259362131357193,0.0,0.0,12.8930768966675,0.201184466481209,19.3440189361572,0.0,0.0,0.0,0.0,0.0,0.0,14.743631362915,0.0,0.0,0.0,58.5696296691895,10.0000848770142 -InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,8.99173545837402,80.0,1.27131330966949,0.0,4.0,5.68047332763672,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.142857149243355,0.0,0.0,0.0,1.06904494762421,0.0,10.6406850814819,0.0,0.0,919.049987792969,0.0,0.0,0.0215165745466948,0.231216385960579,5.98922491073608,0.0,0.0,0.0,0.0215165745466948,0.0,336.0,0.0,1.0,0.0,3.70395278930664,0.0,0.0246471762657166,21.4578647613525,0.0,0.0,2.08288264274597,0.0,0.0,0.0,817.49853515625,0.0,20.3249225616455,0.0,1.1821516752243,721.0,0.0,0.0,26.0400447845459,0.0,0.748760044574738,0.0833333358168602,0.0,0.0,27.7602214813232,0.0769230797886848,0.382964849472046,0.0,0.0,884.193603515625,23.9298534393311,0.0,2.83364534378052,0.19477005302906,3.0,0.0,0.0962250456213951,1082.75354003906,5.16992521286011,0.0,1.29867160320282,2.0,1072.11938476562,0.0,0.0,0.0,0.0,891.766784667969,0.461538463830948,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,23.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.761473953723907,4.98904466629028,3.0,2.0,9.0792064666748,0.0,0.0,4.0,0.642045915126801,1.0,0.0,0.0,0.0,-0.395910680294037,0.0,13.3804693222046,0.0,0.0619498901069164,0.0,0.804737865924835,0.0,0.0,8.6850700378418,2.04044008255005,0.0,0.0142170591279864,0.430390179157257,0.0,6.91388463973999,2.58874797821045,2.0,0.0,0.0,0.451420277357101,0.235702261328697,5.45201110839844,2.0,3.03473854064941,0.10186567902565,0.0,0.0,0.458333313465118,0.0,3.80665445327759,3.0,0.0,0.0,0.0,0.0,0.0,2.85095953941345,0.0,0.0,0.0,16.0555553436279,1.79790842533112 -InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,4.24489784240723,72.0,0.850607395172119,0.0,1.0,2.53439998626709,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.288675129413605,4.38093566894531,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.6180419921875,0.129099443554878,0.0,547.059997558594,0.0,0.0,0.0853830575942993,0.436728298664093,4.55460119247437,2.0,0.0,0.288675129413605,0.0930871739983559,0.0,178.0,0.0,0.0,0.75,3.52444648742676,0.20412415266037,0.0448895953595638,16.1599273681641,1.0,2.50906777381897,1.93553447723389,0.0,0.0,0.0,766.474060058594,0.0,16.4956665039062,0.0,1.18822312355042,306.0,0.0,0.0,20.9632377624512,0.0,0.659703195095062,0.222222223877907,0.0,0.0,21.6589641571045,0.0,0.368951231241226,0.0,0.0,889.276672363281,21.0708179473877,0.0,0.0,0.188490182161331,0.0,0.0,0.344829142093658,1091.3017578125,4.80735492706299,0.0,0.0,3.0,1053.43530273438,0.0,1.0,0.0,0.0,800.268310546875,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,1.0,0.0,0.0,,0.0,1.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.836702227592468,0.819827675819397,1.0,2.0,4.89979791641235,0.0,0.0,1.0,0.36295560002327,0.0,0.0,0.0,0.0,-0.150970920920372,0.0,10.1293916702271,0.0,0.119083762168884,0.0,1.0157356262207,3.0,0.0,6.70270872116089,1.94976723194122,0.0,-0.367018163204193,0.62560361623764,0.0,6.04317855834961,3.41397762298584,0.0,0.0,0.0,0.734743475914001,0.19245009124279,4.41835975646973,0.0,3.68028807640076,0.246673852205276,0.0,0.0,0.678908050060272,0.0,3.76251220703125,0.0,0.0,0.0,0.0,0.0,0.0,2.16770505905151,0.0,0.0,0.0,10.5155553817749,1.62332665920258 -InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,18.5077667236328,280.0,7.71327543258667,0.0,13.0,9.10374546051025,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.8324012756348,0.0,0.16666667163372,0.0,0.0,0.0,1.70726346969604,0.0,33.7061424255371,0.0,0.0,13732.099609375,0.174792468547821,0.0,0.498836576938629,2.58977150917053,20.9154663085938,0.0,0.0,0.0,0.919857561588287,0.0,1859.0,0.0,0.0,0.0,17.816722869873,0.0,0.661710023880005,59.330207824707,8.0,0.0,14.7712125778198,0.0,0.0,0.174792468547821,4053.92041015625,0.0,62.8120269775391,0.0,12.1254825592041,11085.0,0.0,0.0,92.1873321533203,0.0,8.87255191802979,0.562429130077362,0.0,1.0,109.175727844238,3.21792125701904,6.41000366210938,0.0,0.0,4873.24755859375,117.448631286621,0.0,12.9379262924194,4.71031808853149,1.0,0.0,1.15940546989441,7144.12158203125,6.70043992996216,0.0,21.8418560028076,22.0,7900.41064453125,0.0,0.0,0.0,0.0,8123.552734375,0.5,0.0,0.0,0.0,0.0,2.69164729118347,0.0,0.0,0.0,0.0,97.0,9.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.838832795619965,13.6295986175537,1.0,2.0,47.6883773803711,0.0,0.0,5.0,1.50054204463959,0.0,0.0,0.0,0.0,-0.788875102996826,0.0,37.2664909362793,0.0,-0.119252011179924,0.0,3.81543040275574,18.0,0.0,24.9674968719482,9.6259937286377,0.0,0.304907441139221,6.30499792098999,0.0,22.7149143218994,16.4267921447754,7.0,0.0,0.0,10.1143884658813,1.08385252952576,19.882884979248,2.0,22.7113475799561,-0.143466517329216,0.0,0.0,12.975754737854,0.0,17.3329181671143,0.0,0.0,0.0,0.0,0.0,0.0,13.3954973220825,0.0,0.0,0.0,41.6288070678711,10.2548580169678 -InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,8.16326522827148,140.0,2.33349704742432,0.0,0.0,4.37950420379639,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.144337564706802,4.77054214477539,0.0,0.0,0.0,3.25297832489014,0.0,0.534522473812103,0.0,15.5228118896484,0.649519026279449,0.0,1951.0400390625,0.866025388240814,0.0,0.601240515708923,2.06621527671814,8.70123195648193,0.0,0.0,0.144337564706802,0.560620844364166,0.0,567.0,0.288675129413605,1.0,0.0,7.81001901626587,0.660683631896973,1.00335776805878,28.6833953857422,1.0,0.0,5.60309886932373,0.0,0.0,0.910683631896973,1603.03796386719,0.577350258827209,29.8266448974609,0.0,3.1741464138031,1791.0,0.0,2.0,42.5973892211914,0.0,1.51287472248077,1.1217850446701,0.0,0.0,42.3726615905762,2.28942847251892,0.737823605537415,0.0,0.0,1894.60546875,40.4799346923828,0.0,4.30509662628174,0.480643481016159,11.0,0.0,1.34208381175995,2511.3779296875,5.70043992996216,0.0,4.86576175689697,1.0,2329.46630859375,0.0,1.0,0.0,5.65685415267944,2065.29345703125,0.461538463830948,0.0,0.0,0.0,1.0,0.200000002980232,0.0,0.0,2.0,0.0,38.0,4.0,0.0,0.0,0.0,0.0,59.3199996948242,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.530386328697205,12.5511426925659,1.0,1.0,15.3599691390991,0.0,0.0,4.0,0.502260327339172,0.0,0.0,2.42374706268311,0.0,-0.24014288187027,0.0,18.9493827819824,0.0,-0.0226655192673206,0.0,2.71531772613525,2.0,0.0,12.2692050933838,5.98103332519531,0.0,0.0870278626680374,4.26772594451904,0.288675129413605,11.8348093032837,7.97088813781738,2.0,0.0,0.0,3.899409532547,1.13627588748932,9.63742923736572,1.0,8.71452522277832,-0.17551426589489,0.0,0.0,2.8157069683075,0.622008442878723,7.50839185714722,9.0,0.0,0.0,0.0,0.0,0.0,5.05591869354248,0.0,0.0,0.0,20.7270412445068,2.95549368858337 -InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,3.40828394889832,46.0,0.19245009124279,0.0,0.0,1.75,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.44705104827881,0.0,0.0,79.0299987792969,0.0,0.0,0.0240562614053488,0.389826834201813,3.35151720046997,0.0,0.0,0.0,0.0665826052427292,0.0,74.0,0.0,1.0,0.0,2.52286243438721,0.0,0.0818317085504532,25.7854957580566,0.0,0.0,1.7045065164566,0.0,0.0,0.0,588.423583984375,0.0,14.0696601867676,0.0,1.08658933639526,112.0,0.0,0.0,20.9731349945068,0.0,0.433317959308624,0.0680413842201233,0.0,0.0,25.0427951812744,0.0,0.216540738940239,0.0,0.0,652.109436035156,24.8331432342529,0.0,0.0,0.0380355231463909,5.0,0.0,0.184195280075073,824.450744628906,4.32192802429199,0.0,0.0,0.0,703.993286132812,0.0,1.0,0.0,0.0,316.796356201172,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.664060056209564,2.94168281555176,0.0,0.0,6.4474196434021,0.0,0.0,0.0,0.156838670372963,0.0,0.0,0.0,0.0,-0.0218074358999729,0.0,7.56047773361206,0.0,-0.0151198050007224,0.0,0.607487261295319,0.0,0.0,4.75321865081787,1.53953051567078,2.0,-0.108632676303387,0.75816535949707,0.0,3.95757436752319,2.45907616615295,0.0,0.0,0.0,0.971701979637146,0.19245009124279,3.25214004516602,0.0,2.35705637931824,0.0678894370794296,0.0,0.0,0.813612163066864,0.0,2.55553245544434,3.0,0.0,0.0,0.0,0.0,0.0,1.23876953125,0.0,0.0,0.0,8.10000038146973,0.652908384799957 -InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,2.86127543449402,120.0,3.16466569900513,0.0,1.0,0.855424344539642,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,7.38313722610474,0.0,0.0,0.0,9.59415340423584,0.0,0.0,0.0,13.4745693206787,0.0,0.0,535.059997558594,0.230051502585411,0.0,0.845332324504852,2.75688409805298,8.04552745819092,0.0,0.0,0.0,2.54049110412598,0.0,198.0,0.324377715587616,0.0,0.0,8.9014196395874,0.0,2.70829272270203,64.2765197753906,6.0,0.0,9.41585636138916,0.0,0.0,0.279751896858215,2413.42651367188,1.02878987789154,32.7104225158691,0.0,7.61427307128906,448.0,0.0,0.0,74.0370788574219,0.0,5.89081382751465,0.970098853111267,0.0,0.0,139.927490234375,0.0,4.16053533554077,0.0,0.0,3243.2490234375,113.313598632812,0.0,0.0,2.56172347068787,4.0,0.0,2.74808025360107,5806.5712890625,5.16992521286011,0.0,0.0,2.0,5480.29931640625,0.0,0.0,0.0,0.0,3404.0166015625,0.333333343267441,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,3.0,0.0,43.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.616876184940338,1.88988161087036,0.0,2.0,7.7707200050354,0.0,0.0,0.0,0.254131346940994,0.0,0.0,2.55688285827637,0.0,-0.00357348960824311,0.0,13.0854215621948,0.0,-0.103815689682961,0.0,2.68646693229675,4.0,0.0,8.27572727203369,9.02845096588135,6.0,-0.12751305103302,9.48432064056396,0.291666656732559,9.15251350402832,16.5834712982178,0.0,0.0,0.0,16.9049129486084,2.41360354423523,9.63646221160889,0.0,27.8911323547363,0.0828616917133331,0.0,0.0,28.0790271759033,0.857122421264648,8.21460342407227,0.0,0.0,0.0,0.0,0.0,0.0,6.56834268569946,0.0,0.0,0.0,11.7959184646606,4.79024696350098 -InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,3.78559994697571,84.0,2.11367774009705,0.0,0.0,1.8512396812439,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.77347040176392,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.48421573638916,0.0,0.0,319.049987792969,0.1875,0.0,0.280807912349701,0.875813603401184,6.03607511520386,0.0,0.0,0.0,0.280443072319031,0.0,203.0,0.0,1.0,0.0,5.46184968948364,0.0,0.0916666686534882,28.7499504089355,0.0,0.0,4.03639268875122,2.0,0.0,0.0962250456213951,1284.7685546875,0.0,24.6759738922119,0.0,3.20356154441833,341.0,0.0,0.0,44.8041610717773,0.0,2.00973010063171,0.355904757976532,0.0,0.0,31.5877819061279,0.0,1.21293890476227,0.0,0.0,1541.76293945312,24.2846279144287,0.0,1.31037068367004,0.850699126720428,5.0,0.0,0.584163963794708,2214.49047851562,4.90689039230347,0.0,1.62648916244507,0.0,1876.92956542969,0.0,0.0,0.0,0.0,1328.30102539062,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.883607804775238,1.65096366405487,2.0,1.0,7.05972480773926,0.0,0.0,1.0,0.312437683343887,2.0,0.0,0.0,0.0,-0.164254426956177,0.0,10.4138488769531,0.0,-0.00729036005213857,0.0,1.24401688575745,0.0,0.0,7.22034692764282,2.43835973739624,0.0,-0.105811543762684,1.4838535785675,0.0,7.00652360916138,3.9429612159729,0.0,0.0,0.0,2.09020113945007,0.16666667163372,5.68994283676147,1.0,5.56265640258789,0.178751662373543,0.0,0.0,2.26133227348328,0.0,5.03026342391968,3.0,0.0,0.0,0.0,0.0,0.0,4.19219064712524,0.0,0.0,2.0,10.1730108261108,2.84533095359802 -InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,1.33333337306976,12.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.6391658782959,0.0,0.0,4.03000020980835,0.0,0.0,0.0,2.5250928401947,2.92244052886963,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,4.79835081100464,0.0,0.0,98.2289352416992,0.0,0.0,0.0,0.0,0.0,0.0,284.861633300781,0.0,16.2570877075195,0.0,0.0,9.0,0.0,0.0,83.5319900512695,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,242.417053222656,0.0,0.0,0.0,0.0,0.0,0.0,0.0,168.016525268555,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.515992939472198,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.113729648292065,0.0,0.0,0.0,0.0,-0.084744393825531,0.0,3.5773503780365,0.0,0.0278795715421438,0.0,0.577350258827209,1.0,0.0,1.73205077648163,0.0,1.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0 -InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,5.77777767181396,64.0,0.670489072799683,0.0,1.0,4.3878116607666,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.39012813568115,0.0,0.0,718.059997558594,0.0,0.0,0.0180421955883503,0.533665716648102,5.11545133590698,3.0,0.0,0.0,0.0365953594446182,0.0,166.0,0.0,0.0,0.0,3.60706901550293,0.0,0.0,23.5126934051514,0.0,0.0,1.68543088436127,0.0,0.0,0.0,820.031860351562,0.0,17.6135902404785,0.0,1.23819923400879,319.0,0.0,0.0,25.9030170440674,0.0,0.682373344898224,0.0680413842201233,0.0,0.0,21.7315120697021,0.595275402069092,0.463609933853149,0.0,0.0,895.083557128906,25.4038944244385,0.0,0.819827675819397,0.144208952784538,0.0,0.0,0.164266422390938,1123.84509277344,4.80735492706299,0.0,3.46729731559753,1.0,1023.17156982422,0.0,0.0,0.0,0.0,886.213745117188,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,3.0,0.0,0.0,0.0,0.0,,0.0,4.0612621307373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.866917252540588,0.0,0.0,2.0,1.07456994056702,0.0,0.0,4.0,0.360783010721207,0.0,0.0,0.0,0.0,-0.337742358446121,0.0,10.5520420074463,0.0,0.359437346458435,0.0,1.10517168045044,2.0,0.0,6.61339235305786,1.30262875556946,1.0,-0.39618182182312,0.485017627477646,0.0,5.96255350112915,2.45553708076477,0.0,0.0,0.0,0.697168111801147,0.0,3.63973236083984,0.0,2.7310836315155,0.28693875670433,0.0,0.0,0.655602872371674,0.0,3.40121817588806,0.0,0.0,0.0,0.0,0.0,0.0,2.16166663169861,0.0,0.0,0.0,12.0714282989502,1.70418262481689 -InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,7.51300716400146,106.0,2.21941924095154,0.0,0.0,4.48753452301025,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.34162521362305,0.0,0.0,0.0,1.99053585529327,0.0,0.0,0.0,13.9143295288086,0.0,0.0,949.049987792969,0.0,0.0,0.0555555559694767,2.2430944442749,7.43434476852417,0.0,0.0,0.0,0.054755475372076,0.0,376.0,0.420848786830902,2.0,0.0,6.88988399505615,0.0,0.326477825641632,45.687198638916,1.0,0.0,3.88025116920471,0.0,0.0,0.0,1633.5625,0.105212196707726,29.1835803985596,0.0,2.91906452178955,932.0,0.0,0.0,61.3218421936035,0.0,1.80698800086975,0.16666667163372,0.0,0.0,45.0387916564941,0.0833333358168602,0.958912312984467,0.0,0.0,1902.03674316406,56.085033416748,0.0,2.95115184783936,0.684352219104767,10.0,0.0,0.214076176285744,2643.697265625,5.39231729507446,0.0,1.8851683139801,0.0,2704.96557617188,0.0,0.0,0.0,0.28571429848671,2513.65771484375,0.5,0.0,0.0,0.0,0.0,0.100000001490116,0.0,0.0,1.0,0.0,32.0,2.0,0.0,0.0,0.0,0.0,18.4599990844727,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.67983466386795,8.69190216064453,0.0,0.0,15.6241292953491,0.0,0.0,1.0,0.43133157491684,0.0,0.0,2.30940103530884,0.0,-0.241818204522133,0.0,15.4578189849854,0.0,-0.00276222778484225,0.0,2.20383214950562,1.0,0.0,9.9520378112793,3.37696051597595,3.0,0.0342177674174309,2.23351287841797,0.288675129413605,9.26991653442383,5.78261709213257,2.0,0.0,0.0,3.58294439315796,0.38490018248558,6.95325899124146,0.0,7.50969409942627,0.0553606562316418,0.0,0.0,4.0894718170166,0.0962250456213951,5.71030807495117,8.0,0.0,0.0,0.0,0.0,0.0,4.30807209014893,0.0,0.0,0.0,17.3553714752197,2.70415639877319 -InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,2.68698358535767,134.0,4.07086277008057,0.0,1.0,0.79778391122818,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.136082768440247,12.9486093521118,0.0,0.0,0.0,10.8432235717773,0.0,0.0,0.0,13.8828172683716,0.157134845852852,0.0,619.070007324219,0.275412440299988,0.0,1.21997487545013,2.91401886940002,8.51693153381348,0.0,0.0,0.235702261328697,3.18710446357727,0.0,228.0,0.324377715587616,0.0,0.0,9.5818338394165,0.272165536880493,2.77244281768799,66.0509872436523,6.0,0.0,10.0797109603882,0.0,0.0,0.319035589694977,2440.63012695312,1.02878987789154,35.3746070861816,0.0,8.34370040893555,520.0,0.0,0.0,76.7012634277344,0.0,6.72481441497803,1.53473019599915,0.0,0.0,143.923767089844,0.0,5.05574607849121,0.0,0.0,3334.74438476562,115.977783203125,0.0,0.0,3.38407611846924,2.0,0.0,3.69101715087891,5913.23291015625,5.24792766571045,0.0,0.0,4.0,5680.6748046875,0.0,0.0,0.0,0.0,3583.46484375,0.333333343267441,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,3.0,0.0,46.0,0.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.68558406829834,0.0,0.0,2.0,4.0,0.0,0.0,0.0,0.419459044933319,0.0,0.0,0.908560276031494,0.0,-0.074646882712841,0.0,13.5330152511597,0.0,-0.100369319319725,0.0,2.89746475219727,6.0,0.0,8.77572727203369,9.52286720275879,6.0,-0.0783612951636314,9.88798713684082,0.291666656732559,9.94612407684326,17.3216762542725,1.0,0.0,0.0,17.6573753356934,2.50705695152283,10.3291788101196,0.0,29.225736618042,0.0778457894921303,0.0,0.0,29.6060199737549,0.857122421264648,8.91876316070557,0.0,0.0,0.0,0.0,0.0,0.0,7.42002296447754,0.0,0.0,0.0,11.6370506286621,5.76198387145996 -InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,2.34375,28.0,0.0,0.0,2.0,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.25521373748779,0.0,0.0,319.019989013672,0.0,0.0,0.0,2.20710682868958,3.92310404777527,0.0,0.0,0.0,0.0,0.0,38.0,0.5,0.0,0.0,4.54182052612305,0.0,0.0,15.0727415084839,0.0,0.0,1.46155202388763,0.0,0.0,0.0,346.570983886719,0.0,8.61647796630859,0.0,1.20267558097839,46.0,0.0,0.0,10.1179227828979,0.0,0.0,0.0,0.0,0.0,6.44227266311646,1.5,0.0,0.0,0.0,337.362945556641,8.85521221160889,0.0,2.44948983192444,0.0,0.0,0.0,0.0,381.983642578125,3.80735492706299,0.0,0.0,0.0,188.636016845703,0.0,0.0,0.0,0.0,102.967315673828,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.66730785369873,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.164992839097977,0.0,0.0,0.0,0.0,-0.106648869812489,0.0,5.91421365737915,0.0,-0.0220172274857759,0.0,1.56066012382507,0.0,1.0,3.06066012382507,0.75,1.0,0.0825010687112808,1.06066012382507,0.353553384542465,3.31066012382507,1.0,0.0,0.0,0.0,1.55622899532318,0.0,1.0,0.0,0.25,-0.0363313965499401,0.0,0.0,0.400891870260239,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0 -InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,5.61224508285522,52.0,0.485702246427536,0.0,7.0,3.515625,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.529953956604,0.0,0.0,709.030029296875,0.0,0.0,0.0,0.223606795072556,5.74569129943848,0.0,0.0,0.0,0.0,0.0,130.0,0.0,0.0,0.0,4.31544828414917,0.0,0.0559016987681389,19.2622108459473,0.0,0.0,2.9258987903595,0.0,0.0,0.0,784.076599121094,0.0,16.1702175140381,0.0,2.08011984825134,206.0,0.0,0.0,21.2254848480225,0.0,1.43685436248779,0.0,0.0,1.0,20.8344020843506,0.0,0.983522832393646,0.0,0.0,831.910400390625,14.5020313262939,0.0,1.51917147636414,0.418756365776062,0.0,0.0,0.0,961.127075195312,4.58496236801147,0.0,0.333333343267441,4.0,1049.89172363281,0.0,0.0,0.0,0.0,608.254516601562,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.731394648551941,8.68816184997559,0.0,1.0,2.55709981918335,0.0,0.0,4.0,0.208221346139908,0.0,0.0,0.0,0.0,-0.177005678415298,0.0,8.81155490875244,0.0,0.144118443131447,0.0,0.402368932962418,0.0,0.0,5.8425350189209,1.02022004127502,0.0,-0.0687424167990685,0.577858865261078,0.0,4.51760244369507,1.37377345561981,0.0,0.0,0.0,0.825392305850983,0.117851130664349,3.44858479499817,1.0,1.54044008255005,-0.00669821258634329,0.0,0.0,0.962945997714996,0.0,2.5710232257843,0.0,0.0,0.0,0.0,0.0,0.0,1.70877695083618,0.0,0.0,1.0,10.0833330154419,1.19206821918488 -InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,9.08734703063965,120.0,1.93724417686462,0.0,3.0,4.60117721557617,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.9316611289978,0.0,0.0,0.0,1.4816472530365,0.0,0.75,0.0,15.1410646438599,0.0,0.0,2257.06005859375,0.0481125228106976,0.0,0.0721687823534012,1.21936345100403,8.41655445098877,2.0,0.0,0.0,0.113803200423717,0.0,437.0,0.144337564706802,1.0,0.0,6.38476419448853,0.0,0.237589150667191,27.8178520202637,0.0,0.0,5.20592308044434,0.0,0.0,0.117851130664349,1505.16125488281,0.0510310381650925,28.0445728302002,0.0,3.02591371536255,1387.0,0.0,1.0,39.2625007629395,0.0,1.62491834163666,0.210300281643867,0.0,0.0,44.0101127624512,1.41252958774567,0.915609657764435,0.0,0.0,1739.03552246094,46.190746307373,0.0,5.77135133743286,0.490573167800903,5.0,0.0,0.367546856403351,2417.63452148438,5.58496236801147,0.0,5.83828783035278,4.0,2426.97827148438,0.0,0.0,0.0,1.57347917556763,2149.87646484375,0.454545468091965,0.0,0.0,0.0,0.0,0.57235711812973,0.0,0.0,1.0,0.0,39.0,5.0,0.0,0.0,0.0,0.0,,3.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.778353750705719,3.34538722038269,1.0,1.0,9.95123195648193,0.0,0.0,4.0,0.602609217166901,0.0,0.0,1.85314404964447,0.0,-0.282973170280457,0.0,17.7422771453857,0.0,0.0534510537981987,0.0,1.83119428157806,2.0,0.0,11.4840421676636,4.75842714309692,0.0,-0.342015713453293,2.90659403800964,0.144337564706802,9.79503440856934,7.37516307830811,3.0,0.0,0.0,3.50545406341553,0.46597146987915,8.79161262512207,1.0,8.31999588012695,0.544021427631378,0.0,0.0,2.65460801124573,0.0721687823534012,6.72612142562866,3.0,0.0,0.0,0.0,0.0,0.0,4.59790468215942,0.0,0.0,0.0,20.3136005401611,2.92516112327576 -InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,11.5362663269043,104.0,1.58150470256805,0.0,6.0,7.18367338180542,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,6.38240623474121,0.0,0.25,0.0,0.0,0.0,0.400000005960464,0.0,15.6354246139526,0.0,0.0,1895.06005859375,0.0,0.0,0.0360843911767006,0.999350070953369,9.55563259124756,1.0,0.0,0.0,0.0730204954743385,0.0,489.0,0.0,1.0,0.0,7.57154893875122,0.0,0.0581814795732498,39.5239028930664,1.0,0.0,5.01460123062134,0.0,0.0,0.0,1591.19213867188,0.0,30.0072345733643,0.0,3.84466648101807,1350.0,0.0,0.0,38.4522018432617,0.0,2.14187836647034,0.0555555559694767,0.0,0.0,39.2750930786133,0.408528983592987,1.45473980903625,0.0,0.0,1750.13720703125,45.6403388977051,0.0,4.23978900909424,0.847343504428864,4.0,0.0,0.182469829916954,2210.35717773438,5.52356195449829,0.0,3.93523001670837,5.0,2331.06860351562,0.0,0.0,0.0,0.0,2223.56665039062,0.466666668653488,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,3.0,0.0,0.0,0.0,0.0,80.6999969482422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.963180243968964,5.75488233566284,1.0,4.0,13.1906394958496,0.0,0.0,5.0,0.419388145208359,0.0,0.0,0.0,0.0,-0.0960025191307068,0.0,17.2422771453857,0.0,-0.0349220894277096,0.0,1.24198162555695,2.0,0.0,11.027606010437,2.55430054664612,1.0,-0.184261217713356,1.61959934234619,0.0,9.01656055450439,4.82684516906738,1.0,0.0,0.0,2.58987092971802,0.212690398097038,6.73872137069702,2.0,5.99905204772949,0.00995975360274315,0.0,0.0,2.71071481704712,0.0,5.82631206512451,0.0,0.0,0.0,0.0,0.0,0.0,3.69288873672485,0.0,0.0,1.0,21.043478012085,2.64937853813171 -InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,9.62975788116455,118.0,2.08542537689209,0.0,5.0,6.68244552612305,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.10257887840271,0.0,0.0,0.0,1.11104762554169,0.0,1.10520946979523,0.0,15.0770893096924,0.0,0.0,2049.05004882812,0.0,1.0,0.111111111938953,1.65282416343689,8.88961791992188,0.0,0.0,0.0,0.0932705029845238,0.0,519.0,0.25,1.0,0.0,7.49029874801636,0.0,0.277777791023254,33.2256278991699,0.0,0.0,4.49201726913452,0.0,0.0,0.0,1590.98645019531,0.0833333358168602,33.9975662231445,0.0,3.08753371238708,1515.0,0.0,1.0,41.987621307373,0.0,2.13424253463745,0.16666667163372,0.0,0.0,42.4368362426758,1.13389337062836,1.12639367580414,1.0,1.0,1787.86242675781,40.8866729736328,0.0,6.1673264503479,0.688834369182587,5.0,0.0,0.218443363904953,2380.26635742188,5.58496236801147,0.0,2.88597559928894,6.0,2302.57055664062,0.0,0.0,0.0,2.1065616607666,2025.26916503906,0.5,0.0,0.0,0.0,0.0,0.965489387512207,0.0,0.0,1.0,0.0,33.0,3.0,0.0,0.0,0.0,0.0,63.9700012207031,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.849436104297638,10.4750785827637,0.0,0.0,12.3311290740967,0.0,0.0,4.0,0.485722661018372,0.0,0.0,1.86965000629425,0.0,-0.362083852291107,0.0,17.5791397094727,0.0,0.186341911554337,0.0,2.33649563789368,2.0,0.0,11.3971967697144,3.5387556552887,0.0,-0.0424199961125851,1.88816690444946,0.288675129413605,10.6070957183838,4.65104818344116,3.0,0.0,0.0,2.16108584403992,0.516346037387848,7.52967262268066,1.0,5.66813182830811,-0.119259305298328,0.0,0.0,2.16405510902405,0.144337564706802,5.7846508026123,4.0,0.0,0.0,0.0,0.0,0.0,4.62201595306396,0.0,0.0,0.0,20.3136005401611,2.99884748458862 -InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,7.71349859237671,112.0,2.07237887382507,1.0,2.0,4.30839014053345,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.13593721389771,0.0,0.0,0.0,0.0,1.0,0.759835660457611,0.0,14.8877849578857,0.0,0.0,1059.07995605469,0.0,0.0,0.0368140190839767,1.42041003704071,9.64937591552734,0.0,0.0,0.0,0.0788334086537361,0.0,385.0,0.111803397536278,2.0,0.0,7.67352199554443,0.0,0.147585853934288,45.3632659912109,0.0,0.0,5.73694658279419,0.0,0.0,0.0,1349.99365234375,0.0,40.1349906921387,0.0,4.12018251419067,1075.0,0.0,0.0,55.0638046264648,0.0,1.95054578781128,0.113402299582958,0.0,0.0,61.4093551635742,0.355689316987991,1.23035418987274,0.0,0.0,1568.03271484375,52.1640510559082,0.0,3.3372859954834,0.727717161178589,6.0,0.0,0.335741549730301,2202.57666015625,5.45943164825439,0.0,3.42695283889771,0.0,2285.8232421875,0.0,0.0,0.0,0.0,1905.16931152344,0.454545468091965,0.0,0.0,0.0,0.0,1.85314404964447,0.0,0.0,0.0,0.0,36.0,3.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.895379424095154,2.67153358459473,1.0,3.0,8.54165935516357,0.0,0.0,5.0,0.690035998821259,0.0,0.0,0.0,0.0,-0.507993102073669,0.0,16.3280620574951,0.0,0.295601844787598,0.0,2.05425262451172,0.0,0.0,10.3979959487915,4.31266307830811,1.0,-0.150184988975525,2.48740100860596,0.176776692271233,9.54901599884033,7.00342512130737,4.0,0.0,0.0,3.54669260978699,0.393802672624588,7.71520471572876,1.0,8.79353618621826,0.0664825364947319,0.0,0.0,3.33801746368408,0.0,6.36672449111938,3.0,0.0,0.0,0.0,0.0,0.0,4.37340593338013,0.0,0.0,0.0,18.3402652740479,3.2591712474823 -InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,9.27392292022705,128.0,2.67821574211121,0.0,1.0,5.48960304260254,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,6.3105092048645,0.0,0.0,0.0,0.0,0.0,0.854574024677277,0.0,14.4482574462891,0.0,0.0,1336.06994628906,0.0228217728435993,0.0,0.0875032991170883,0.651771724224091,8.09994029998779,1.0,0.0,0.0,0.107756264507771,0.0,649.0,0.0,0.0,0.0,5.61385011672974,0.0,0.0348563715815544,36.9450874328613,0.0,0.0,3.52623510360718,0.0,0.0,0.0962250456213951,1380.96459960938,0.0,32.2729339599609,0.0,2.28197979927063,1795.0,0.0,0.0,47.5447273254395,0.0,1.45859563350677,0.355498850345612,0.0,0.0,44.9360733032227,0.200000002980232,0.694022119045258,2.0,0.0,1579.04309082031,39.0352897644043,0.0,2.34933185577393,0.396189570426941,10.0,0.0,0.55313503742218,2129.37841796875,5.64385604858398,0.0,2.53746485710144,1.0,1959.07458496094,0.0,0.0,0.0,0.0,1648.33483886719,0.5,0.0,0.0,0.0,0.0,1.18558597564697,0.0,0.0,0.0,0.0,35.0,2.0,0.0,0.0,0.0,0.0,70.7900009155273,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.893957853317261,5.89623022079468,1.0,3.0,15.9666213989258,0.0,0.0,3.0,0.818842172622681,0.0,0.0,0.0,0.0,-0.504295825958252,0.0,17.8111896514893,0.0,0.0549070164561272,0.0,1.7057853937149,1.0,0.0,12.0460453033447,3.52281475067139,1.0,0.113902553915977,0.999328017234802,0.0,10.8772125244141,4.9271297454834,3.0,0.0,0.0,1.17059195041656,0.25,8.72774028778076,1.0,6.51821565628052,-0.0925586894154549,0.0,0.0,1.23752963542938,0.0,6.977623462677,4.0,0.0,0.0,0.0,0.0,0.0,5.49824476242065,0.0,0.0,0.0,19.7530860900879,3.54464077949524 -InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,6.40582704544067,106.0,2.88574624061584,0.0,1.0,3.12244892120361,0.333333343267441,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.25141477584839,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0224313735962,0.0,0.0,1384.03002929688,0.0,0.0,0.0897882133722305,1.00248289108276,7.78111124038696,0.0,0.0,0.0,0.196149662137032,0.0,276.0,0.0,0.0,0.0,6.54452657699585,0.0,0.319504827260971,26.847728729248,0.0,0.0,4.99063062667847,0.0,0.0,0.0,1767.25537109375,0.0,26.3366813659668,0.0,3.50111675262451,744.0,0.0,0.0,38.8424377441406,0.0,2.78763628005981,0.212027594447136,0.0,2.0,42.9835205078125,1.14471423625946,1.88708662986755,0.0,0.0,2106.3349609375,35.0064659118652,0.0,4.52629566192627,1.23440515995026,12.0,0.0,0.374451249837875,3012.64428710938,5.32192802429199,0.0,3.70326042175293,1.0,3159.61279296875,0.0,0.0,0.0,0.0,2657.23706054688,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.0,3.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.675817728042603,10.9025850296021,0.0,0.0,15.4046936035156,0.0,0.0,2.0,0.172241374850273,0.0,0.0,0.0,0.0,-0.105069108307362,0.0,14.1125192642212,0.0,-0.0434490218758583,0.0,1.31061720848083,1.0,0.0,9.66470336914062,3.38791513442993,0.0,0.114865086972713,2.30971956253052,0.0,8.77334213256836,4.69767761230469,0.0,0.0,0.0,2.67976403236389,0.482896149158478,7.42314958572388,0.0,7.47892236709595,-0.0619923993945122,0.0,0.0,3.764084815979,0.0,5.94272804260254,8.0,0.0,0.0,0.0,0.0,0.0,5.35469436645508,0.0,0.0,1.0,14.9173555374146,3.85489821434021 -InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,11.8231449127197,174.0,5.64126348495483,0.0,3.0,5.55555534362793,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.5527992248535,0.0,0.0,0.0,0.0,0.0,0.534522473812103,0.0,20.0422172546387,0.0,0.0,3568.05004882812,0.0,0.0,0.0841758325695992,0.98686808347702,11.686375617981,2.0,0.0,0.0,0.174879387021065,0.0,698.0,0.0,6.0,0.0,8.31336688995361,0.0,0.221201434731483,36.043384552002,1.0,0.0,6.05711126327515,0.0,0.0,0.0,2615.98291015625,0.0,38.3251991271973,0.0,4.57508230209351,2882.0,0.0,0.0,55.0962257385254,0.0,3.44843506813049,0.239805370569229,0.0,0.0,64.3180313110352,1.07377099990845,2.15418767929077,0.0,0.0,3158.73413085938,67.7602233886719,0.0,8.65117359161377,1.47931492328644,12.0,0.0,0.583110213279724,4672.23779296875,6.04439401626587,0.0,10.6930046081543,0.0,5420.6611328125,0.0,0.0,0.0,0.0,5398.64599609375,0.461538463830948,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,60.0,5.0,0.0,0.0,0.0,0.0,,10.0,0.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.785512566566467,10.734148979187,1.0,1.0,33.7646026611328,0.0,0.0,8.0,0.49361190199852,0.0,0.0,0.0,0.0,-0.286703169345856,0.0,23.5348052978516,0.0,0.0766535773873329,0.0,2.02921557426453,1.0,0.0,15.9770956039429,5.43442344665527,0.0,-0.0742662027478218,2.23819994926453,0.0,14.0339326858521,9.21645927429199,2.0,0.0,0.0,3.29401206970215,0.659648358821869,12.0767431259155,1.0,15.0096607208252,0.14710733294487,0.0,0.0,4.55084323883057,0.0,10.6349401473999,8.0,0.0,0.0,0.0,0.0,0.0,9.35653400421143,0.0,0.0,0.0,26.0740737915039,6.97695541381836 -InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,6.07438039779663,76.0,0.918375849723816,1.0,0.0,3.76923084259033,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.2479257583618,0.0,0.0,721.059997558594,0.0,0.0,0.0240562614053488,1.30202662944794,8.38210678100586,0.0,0.0,0.0,0.0633399710059166,0.0,216.0,0.111803397536278,1.0,0.0,7.03209018707275,0.0,0.102062076330185,36.2293281555176,0.0,0.0,5.3755087852478,0.0,0.0,0.0,999.094360351562,0.0,33.5265502929688,0.0,2.69900560379028,457.0,0.0,0.0,40.7328796386719,0.0,1.41643667221069,0.0680413842201233,0.0,0.0,38.8331260681152,0.949914276599884,0.955671787261963,0.0,0.0,1106.96276855469,28.1595859527588,0.0,2.89319920539856,0.682068347930908,5.0,0.0,0.164266422390938,1447.74206542969,5.0,0.0,3.31403422355652,0.0,1386.08984375,0.0,0.0,0.0,0.0,1044.61938476562,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,23.0,4.0,0.0,0.0,0.0,0.0,94.8899993896484,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.916809499263763,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,1.0,0.433395177125931,0.0,0.0,0.0,0.0,-0.390625298023224,0.0,12.1817979812622,0.0,0.355043709278107,0.0,1.53326976299286,0.0,0.0,7.54215383529663,3.1469931602478,0.0,-0.244541853666306,2.65207195281982,0.176776692271233,6.54658079147339,4.06688451766968,3.0,0.0,0.0,2.82376384735107,0.117851130664349,5.4685206413269,0.0,3.82047152519226,0.0252142790704966,0.0,0.0,2.13525128364563,0.0,3.59786796569824,3.0,0.0,0.0,0.0,0.0,0.0,2.32143664360046,0.0,0.0,1.0,14.0625,1.56483840942383 -InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,2.34375,30.0,0.0,0.0,0.0,1.1851851940155,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,3.62589764595032,0.0,0.0,79.0199966430664,0.039283711463213,0.0,0.0226804614067078,0.0680413842201233,1.91954565048218,0.0,0.0,0.0,0.00925925932824612,0.0,44.0,0.0,0.0,0.0,1.13327074050903,0.0,0.0,8.54893779754639,0.0,0.0,0.659336924552917,0.0,0.0,0.144337564706802,216.849029541016,0.0,7.99627590179443,0.0,0.358319312334061,43.0,0.0,0.0,9.32836818695068,0.0,0.084078885614872,0.102062076330185,0.0,0.0,5.10656118392944,0.0,0.0185185186564922,0.0,0.0,229.107192993164,2.66418385505676,0.0,0.0,0.0,0.0,0.0,0.102062076330185,260.798461914062,3.80735492706299,0.0,0.0,3.0,100.654312133789,0.0,0.0,0.0,0.0,39.8707580566406,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,30.2099990844727,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,3.30192732810974,1.0,0.0,2.82842707633972,0.0,0.0,1.0,0.315179973840714,0.0,0.0,0.0,0.0,-0.123790875077248,1.0,5.11288404464722,0.0,-0.113162949681282,0.0,0.20412415266037,0.0,0.0,3.4318516254425,0.492799282073975,0.0,0.13036136329174,0.106345199048519,0.0,2.55873084068298,0.594861328601837,0.0,0.0,0.0,0.100116394460201,0.0,2.05209517478943,1.0,0.20412415266037,-0.0509975180029869,0.0,0.0,0.0185185186564922,0.0,1.41861128807068,3.0,0.0,0.0,0.0,0.0,0.0,0.492799282073975,0.0,0.0,0.0,5.14285707473755,0.20412415266037 -InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,2.72000002861023,122.0,2.80892705917358,0.0,0.0,0.830449819564819,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.136082768440247,10.3828754425049,0.0,0.0,0.0,10.324803352356,0.0,0.0,0.0,13.7322540283203,0.157134845852852,0.0,370.079986572266,0.182427614927292,0.0,1.07180058956146,2.86007118225098,8.02175521850586,0.0,0.0,0.235702261328697,2.98768639564514,0.0,197.0,0.324377715587616,0.0,0.0,8.96680164337158,0.272165536880493,2.7668342590332,72.7637405395508,4.0,0.0,9.29954814910889,0.0,0.0,0.226050779223442,2325.69873046875,1.02878987789154,35.3263473510742,0.0,7.39456701278687,450.0,0.0,0.0,76.604736328125,0.0,5.76122808456421,1.37237286567688,0.0,0.0,151.378875732422,0.0,3.93559432029724,0.0,0.0,3141.54858398438,126.906349182129,0.0,0.0,2.25379371643066,2.0,0.0,3.53014969825745,5466.4765625,5.16992521286011,0.0,0.0,4.0,5422.49462890625,0.0,0.0,0.0,0.0,3179.0166015625,0.333333343267441,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,3.0,0.0,45.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.609761774539948,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.476218432188034,0.0,0.0,0.0,0.0,-0.0604964196681976,0.0,13.2485589981079,0.0,-0.0944367721676826,0.0,2.81774926185608,5.0,0.0,8.20324802398682,9.21731758117676,7.0,-0.0868241041898727,9.64912986755371,0.291666656732559,9.24182987213135,16.6110553741455,1.0,0.0,0.0,17.0198230743408,2.49078512191772,9.46549034118652,0.0,28.1779117584229,-0.169190511107445,0.0,0.0,28.459321975708,0.857122421264648,7.89039039611816,0.0,0.0,0.0,0.0,0.0,0.0,6.4073224067688,0.0,0.0,0.0,11.7959184646606,4.55419635772705 -InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,2.55999994277954,50.0,0.0,0.0,2.0,2.28571438789368,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,6.8998122215271,0.0,0.0,486.010009765625,0.0,0.0,0.0360843911767006,1.49456429481506,3.69568800926208,0.0,0.0,0.0,0.122984565794468,0.0,70.0,0.25,1.0,0.0,3.97477006912231,0.0,0.0,10.7744693756104,0.0,0.0,1.81756365299225,0.0,0.0,0.0,578.768005371094,0.0,10.3320922851562,0.0,1.66589295864105,109.0,0.0,1.0,15.6641836166382,0.0,0.580510377883911,0.0589255653321743,0.0,0.0,11.6641836166382,0.944940805435181,0.415213376283646,0.0,0.0,642.936950683594,10.3283681869507,0.0,3.57165241241455,0.0,2.0,0.0,0.235702261328697,873.716613769531,4.32192802429199,0.0,2.40187382698059,2.0,624.490844726562,0.0,0.0,0.0,2.0800838470459,376.789611816406,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,11.0,3.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.649446964263916,1.5,0.0,2.0,4.1601676940918,0.0,0.0,3.0,0.124263778328896,0.0,0.0,2.0800838470459,0.0,-0.0354303121566772,0.0,7.77602100372314,0.0,-0.0288949124515057,0.0,1.78445708751678,0.0,0.0,4.49480056762695,1.60760700702667,0.0,0.0151210743933916,1.14101088047028,0.25,5.01850748062134,3.65504050254822,0.0,0.0,0.0,2.11472511291504,0.0,2.60683298110962,1.0,3.25038290023804,-0.0129277408123016,0.0,0.0,1.65225005149841,0.0,2.82353281974792,0.0,0.0,0.0,0.0,0.0,0.0,1.02022004127502,0.0,0.0,0.0,8.10000038146973,0.888071179389954 -InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,3.23966932296753,40.0,0.117851130664349,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.29499959945679,0.0,0.0,252.020004272461,0.0,0.0,0.0277777779847383,0.164266422390938,2.72241473197937,0.0,0.0,0.0,0.027377737686038,0.0,77.0,0.0,0.0,0.0,1.77315974235535,0.0,0.0,10.1344566345215,0.0,0.0,1.11580193042755,0.0,0.0,0.0,398.635314941406,0.0,9.8303689956665,0.0,0.603910386562347,90.0,0.0,0.0,11.9965543746948,0.0,0.368831038475037,0.0833333358168602,0.0,0.0,9.99655437469482,0.0,0.133322894573212,0.0,0.0,424.212524414062,4.49827718734741,0.0,1.15470051765442,0.0226804614067078,6.0,0.0,0.142258897423744,507.394927978516,4.16992521286011,0.0,0.63245552778244,0.0,383.210327148438,0.0,0.0,0.0,0.0,151.576354980469,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,1.0,0.0,0.0,0.0,0.0,35.25,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.791590929031372,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.165842816233635,0.0,0.0,0.0,0.0,-0.0894230082631111,0.0,6.69023466110229,0.0,0.00474289432168007,0.0,0.492799282073975,0.0,0.0,4.3256983757019,0.901047587394714,0.0,0.000949233944993466,0.257719904184341,0.0,3.53414583206177,0.937443673610687,1.0,0.0,0.0,0.228162154555321,0.0,2.7127788066864,0.0,1.06903564929962,-0.0266120228916407,0.0,0.0,0.194155588746071,0.0,1.73736357688904,4.0,0.0,0.0,0.0,0.0,0.0,1.37377345561981,0.0,0.0,0.0,7.11111116409302,0.686886727809906 -InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,9.07407379150391,66.0,0.507341325283051,0.0,4.0,7.86419773101807,0.0,0.0,1.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.111111111938953,0.0,0.0,1.0,0.942809045314789,0.0,11.568244934082,0.0,0.0,849.080017089844,0.0,0.0,0.0,0.527374505996704,7.30654335021973,0.0,0.0,0.0,0.0,0.0,260.0,0.05592967197299,0.0,0.0,5.81087112426758,0.0,0.0,37.3637847900391,0.0,0.0,4.6453914642334,0.0,0.0,0.0,846.255432128906,0.0,34.5287055969238,0.0,3.03185987472534,572.0,0.0,0.0,38.7902221679688,0.0,2.16668128967285,0.0,0.0,0.0,33.8709602355957,0.382096260786057,1.51986491680145,0.0,0.0,864.719360351562,26.2208728790283,0.0,2.21705102920532,0.960879385471344,0.0,0.0,0.0,946.649291992188,5.0,0.0,0.550321221351624,1.0,897.845947265625,0.0,0.0,0.0,0.0,728.679748535156,0.454545468091965,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,18.0,3.0,0.0,0.0,0.0,0.0,128.529998779297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.66236400604248,2.94168281555176,1.0,1.0,1.59054148197174,0.0,0.0,3.0,0.619730472564697,0.0,0.0,0.0,0.0,-0.526826977729797,0.0,12.4413108825684,0.0,0.434124976396561,0.0,1.215451836586,0.0,0.0,7.57582759857178,2.32490611076355,0.0,-0.296094715595245,1.0506591796875,0.176776692271233,5.98407554626465,2.19573354721069,2.0,0.0,0.0,1.03830122947693,0.0,4.6312837600708,1.0,1.00084137916565,0.043993778526783,0.0,0.0,0.658185184001923,0.0,2.20580697059631,0.0,0.0,0.0,0.0,0.0,0.0,1.25796437263489,0.0,0.0,2.0,16.0,0.801126778125763 -InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,18.5562133789062,264.0,6.47599363327026,0.0,4.0,11.2753019332886,0.300000011920929,0.0,2.0,1.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,9.47722816467285,0.0,1.77920365333557,0.0,0.0,0.0,0.0,0.0,29.5560646057129,0.0,0.0,6959.10986328125,0.0,0.0,0.143186122179031,2.14458537101746,17.9908847808838,0.0,0.0,0.0,0.170461356639862,0.0,1794.0,0.0646305605769157,6.0,0.0,13.9675970077515,0.0,0.376815944910049,67.9822845458984,0.0,0.0,9.73105144500732,0.0,0.0,0.0,4259.51806640625,0.0215435195714235,74.1736373901367,0.0,6.65281009674072,11070.0,0.0,0.0,92.9803619384766,0.0,4.62295722961426,0.416666656732559,0.0,3.0,95.3260955810547,0.622772395610809,2.68895220756531,0.0,0.0,4974.62109375,93.8275375366211,0.0,11.5299348831177,1.8893837928772,24.0,0.0,0.489859610795975,7014.72900390625,6.64385604858398,0.0,5.55773210525513,1.0,7452.73193359375,0.0,0.0,0.0,0.0,7174.6376953125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,83.0,4.0,0.0,0.0,0.0,0.0,135.220001220703,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.552463829517365,0.0,0.0,2.0,47.9925193786621,0.0,0.0,6.0,0.655428171157837,0.0,0.0,0.0,0.0,-0.405217409133911,0.0,36.053466796875,0.0,0.0900684148073196,0.0,5.20675182342529,1.0,0.0,23.7607192993164,9.18268394470215,0.0,0.00338905141688883,3.86987400054932,0.577350258827209,22.8451671600342,12.594898223877,0.0,0.0,0.0,4.62934112548828,1.36602544784546,17.6946544647217,4.0,16.6603031158447,0.018142132088542,0.0,0.0,5.17037343978882,0.288675129413605,14.1782999038696,16.0,0.0,0.0,0.0,0.0,0.0,11.7683525085449,0.0,0.0,0.0,41.1694107055664,7.80030679702759 -InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,4.13265323638916,48.0,0.0,0.0,2.0,6.40000009536743,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.44224953651428,0.0,0.0,1.0,0.0,0.0,6.45099401473999,0.0,0.0,374.059997558594,0.0,0.0,0.0,0.785721659660339,3.6778712272644,0.0,0.0,0.0,0.0,0.0,96.0,0.0866458714008331,0.0,0.0,3.14623141288757,0.0,0.0215165745466948,20.1082782745361,0.0,0.0,1.44459998607635,0.0,0.0,0.0,320.873901367188,0.0,18.8585510253906,0.0,0.691696107387543,172.0,0.0,0.0,19.4526996612549,0.0,0.470166146755219,0.0,0.0,0.0,14.1803245544434,0.0,0.153764322400093,0.0,0.0,334.27685546875,11.9146118164062,0.0,0.816496610641479,0.0,0.0,0.0,0.0,390.214263916016,4.45943164825439,0.0,0.447213590145111,2.0,296.321807861328,0.0,0.0,0.0,0.0,202.070739746094,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,0.0,110.430000305176,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.824596881866455,1.0,1.0,1.0,2.14913988113403,0.0,0.0,1.0,0.424832373857498,0.0,0.0,0.0,0.0,-0.145805135369301,0.0,9.06891441345215,0.0,-0.0699492841959,0.0,2.12969565391541,1.0,0.0,4.82718563079834,1.95710682868958,0.0,0.0819326117634773,0.600189387798309,0.353553384542465,5.32063627243042,1.2663459777832,0.0,0.0,0.0,0.415953755378723,0.235702261328697,2.48775053024292,2.0,1.49401688575745,-0.0518928803503513,0.0,0.0,0.436566859483719,0.0,0.994016945362091,0.0,0.0,0.0,0.0,0.0,0.0,0.849679350852966,0.0,0.0,0.0,11.0,0.5 -InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,2.16659736633301,146.0,6.49593925476074,0.0,0.0,0.556454539299011,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.136082768440247,15.1073951721191,0.0,0.0,0.0,14.2231502532959,0.0,0.0,0.0,13.8304109573364,0.157134845852852,0.0,682.070007324219,0.299524575471878,0.0,1.60615527629852,3.49854326248169,8.82083415985107,0.0,0.0,0.235702261328697,4.93665933609009,0.0,218.0,0.431528240442276,0.0,0.0,10.5929927825928,0.272165536880493,3.65404272079468,66.0509872436523,8.0,0.0,11.8798761367798,0.0,0.0,0.332731068134308,2594.73486328125,1.40789258480072,36.3746070861816,0.0,10.7377500534058,487.0,0.0,0.0,83.6529998779297,0.0,9.60616397857666,1.81926953792572,0.0,0.0,157.730728149414,0.0,8.11858654022217,0.0,0.0,3702.02880859375,121.165084838867,0.0,0.0,6.17511653900146,0.0,0.0,5.06830549240112,7049.88916015625,5.24792766571045,0.0,0.0,4.0,6667.2470703125,0.0,0.0,0.0,0.0,3439.91674804688,0.333333343267441,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,4.0,0.0,52.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.448498070240021,0.0,0.0,0.0,0.0,-0.0744523406028748,0.0,13.3259086608887,0.0,-0.0909023880958557,0.0,3.24059462547302,8.0,0.0,8.7538890838623,10.9981689453125,6.0,-0.0834334492683411,12.5450944900513,0.363835453987122,10.4098844528198,21.5813236236572,1.0,0.0,0.0,24.64528465271,2.95951294898987,11.3044548034668,0.0,39.3119506835938,0.00487554026767612,0.0,0.0,45.2098960876465,1.05193185806274,10.4902906417847,0.0,0.0,0.0,0.0,0.0,0.0,9.641770362854,0.0,0.0,0.0,10.6875,8.33706760406494 -InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,3.1640625,56.0,0.810480415821075,0.0,0.0,1.451247215271,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.85852861404419,0.0,0.0,251.020004272461,0.0,0.0,0.0455728359520435,0.203784748911858,3.40477132797241,0.0,0.0,0.0,0.0585863515734673,0.0,99.0,0.0,1.0,0.0,2.35225987434387,0.0,0.0330676548182964,12.1344566345215,0.0,0.0,1.6114194393158,2.0,0.0,0.0,590.447570800781,0.0,12.6644620895386,0.0,1.08810913562775,140.0,0.0,0.0,17.1627388000488,0.0,0.688445866107941,0.151374712586403,0.0,0.0,16.7162055969238,0.0,0.288767278194427,0.0,0.0,676.504638671875,10.1624612808228,0.0,0.0,0.136331960558891,7.0,0.0,0.27130451798439,898.187866210938,4.45943164825439,0.0,0.0,0.0,784.773254394531,0.0,0.0,0.0,0.0,408.595733642578,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.845885992050171,6.28816270828247,1.0,0.0,8.30252838134766,0.0,0.0,0.0,0.139180034399033,1.0,0.0,0.0,0.0,-0.0531811341643333,0.0,7.68179845809937,0.0,-0.05316162109375,0.0,0.538451671600342,0.0,0.0,5.37700986862183,1.44017744064331,0.0,0.0537345707416534,0.427669137716293,0.0,4.61657905578613,2.34362530708313,0.0,0.0,0.0,0.560443699359894,0.164266422390938,3.93315386772156,0.0,3.03280854225159,-0.0138701153919101,0.0,0.0,0.575951874256134,0.0,3.25998306274414,6.0,0.0,0.0,0.0,0.0,0.0,2.51337766647339,0.0,0.0,0.0,7.63888883590698,1.37143313884735 -InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,10.518627166748,128.0,2.35743975639343,0.0,7.0,6.84297513961792,0.5,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,1.43721640110016,0.0,0.63245552778244,0.0,17.5257148742676,0.0,0.0,2831.06005859375,0.0360843911767006,0.0,0.135100573301315,1.64336168766022,10.2846794128418,0.0,0.0,0.0,0.190714806318283,0.0,551.0,0.144337564706802,1.0,0.0,8.59356117248535,0.0,0.0785050094127655,35.1711349487305,1.0,0.0,5.25954675674438,0.0,0.0,0.0833333358168602,1804.31591796875,0.0,33.5521278381348,0.0,3.76683783531189,1838.0,0.0,0.0,48.5775451660156,0.0,2.75987672805786,0.341746121644974,0.0,2.0,48.7147789001465,1.21443164348602,1.45630633831024,0.0,0.0,2036.77319335938,44.4380416870117,0.0,8.29400444030762,0.880886435508728,5.0,0.0,0.58547580242157,2716.19311523438,5.70043992996216,0.0,3.66860318183899,5.0,2633.35693359375,0.0,0.0,0.0,1.25394332408905,2486.84521484375,0.461538463830948,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,1.0,0.0,36.0,5.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.828975439071655,9.3908166885376,0.0,1.0,8.84151935577393,0.0,0.0,6.0,0.504750072956085,0.0,0.0,1.70902669429779,0.0,-0.359530836343765,0.0,19.1564903259277,0.0,0.168061748147011,0.0,2.35205149650574,0.0,0.0,12.3585033416748,3.76538276672363,0.0,-0.08365797996521,1.98592889308929,0.25,11.2638339996338,5.82337999343872,2.0,0.0,0.0,2.76845836639404,0.302749425172806,8.24679946899414,1.0,8.36481475830078,0.001594407716766,0.0,0.0,3.27676630020142,0.0,6.59945154190063,3.0,0.0,0.0,0.0,0.0,0.0,5.44810819625854,0.0,0.0,1.0,22.2908096313477,3.42977714538574 -InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,12.3688888549805,110.0,2.29109382629395,0.0,11.0,7.42439746856689,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.9741163253784,0.0,0.0,2473.05004882812,0.0294627826660872,0.0,0.0548540242016315,0.321975260972977,8.99367046356201,0.0,0.0,0.0,0.0733043998479843,0.0,644.0,0.0,2.0,0.0,5.85506391525269,0.0,0.0555555559694767,27.8723449707031,0.0,0.0,3.85796165466309,0.0,0.0,0.117851130664349,1229.59497070312,0.0,28.3209190368652,0.0,2.53094530105591,1767.0,0.0,0.0,34.0953903198242,0.0,1.64000129699707,0.222222223877907,0.0,0.0,32.8735809326172,0.0625,0.97466778755188,0.0,0.0,1352.02099609375,30.9851036071777,0.0,3.93795084953308,0.5744309425354,4.0,0.0,0.312285453081131,1695.08544921875,5.58496236801147,0.0,1.04504311084747,4.0,1634.99267578125,0.0,0.0,0.0,0.0,1428.64172363281,0.5,0.0,0.0,0.0,0.0,1.78301441669464,0.0,0.0,0.0,0.0,29.0,2.0,0.0,0.0,0.0,0.0,46.1500015258789,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.830688774585724,14.9108333587646,0.0,0.0,11.9529457092285,0.0,0.0,8.0,0.837394177913666,0.0,0.0,0.0,0.0,-0.519023835659027,0.0,17.0373229980469,0.0,-0.0902837142348289,0.0,0.666666686534882,0.0,0.0,11.846866607666,1.79911375045776,0.0,0.398305952548981,0.736499011516571,0.0,9.20195770263672,2.95090103149414,5.0,0.0,0.0,1.02304577827454,0.16666667163372,7.28209543228149,0.0,3.88759779930115,-0.283496201038361,0.0,0.0,1.18211340904236,0.0,5.86873388290405,2.0,0.0,0.0,0.0,0.0,0.0,4.37867212295532,0.0,0.0,0.0,20.3136005401611,3.17443227767944 -InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,6.85714292526245,116.0,1.5067173242569,0.0,2.0,3.75308632850647,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.16666667163372,9.35554885864258,0.0,0.16666667163372,0.0,2.8096649646759,0.0,0.70710676908493,0.0,14.232816696167,0.512891709804535,0.0,1939.03002929688,0.458260327577591,0.0,0.636521816253662,1.81525766849518,7.88996887207031,0.0,0.0,0.16666667163372,0.700114965438843,0.0,413.0,0.16666667163372,3.0,0.0,7.2760329246521,0.547409534454346,0.311660498380661,24.3234062194824,2.0,0.0,4.78406667709351,0.0,0.0,0.574761152267456,1442.08056640625,0.0962250456213951,24.3283672332764,0.0,3.14935350418091,1112.0,0.0,1.0,34.7670211791992,0.0,2.0194628238678,1.19974839687347,0.0,0.0,34.6530113220215,2.43123912811279,0.970782160758972,0.0,0.0,1700.81274414062,35.4274826049805,1.0,4.64490032196045,0.482651710510254,3.0,0.0,1.58842551708221,2239.48461914062,5.45943164825439,0.0,10.9791650772095,3.0,2048.52514648438,0.0,0.0,0.0,1.94416129589081,1889.79028320312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,5.0,0.0,0.0,0.0,0.0,43.3699989318848,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.69714480638504,1.44224953651428,2.0,5.0,9.47784423828125,0.0,0.0,5.0,0.401483088731766,0.0,0.0,0.822267234325409,0.0,-0.188872843980789,0.0,16.6543369293213,0.0,0.0511606745421886,0.0,2.4996120929718,3.0,0.0,10.1956129074097,4.51125478744507,0.0,-0.138853892683983,2.7825973033905,0.16666667163372,10.0808916091919,6.90394163131714,1.0,0.0,0.0,3.17688488960266,0.55313503742218,7.43176794052124,2.0,8.90266704559326,0.122402802109718,0.0,0.0,3.44731330871582,0.136082768440247,6.13484001159668,0.0,0.0,0.0,0.0,0.0,0.0,4.42717266082764,0.0,0.0,0.0,18.3402652740479,2.44903612136841 -InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,8.203125,108.0,1.57543420791626,0.0,4.0,5.86419773101807,0.333333343267441,0.0,2.0,0.833333313465118,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0909090936183929,0.0,1.63299322128296,0.0,0.0,0.0,15.6244707107544,0.0,0.0,834.119995117188,0.0,0.0,0.0500000007450581,4.0584545135498,8.30953311920166,0.0,0.0,0.0,0.0577350258827209,0.0,368.0,0.841697573661804,0.0,0.0,9.16946220397949,0.0,0.50311952829361,71.2654113769531,0.0,0.0,4.21295833587646,0.0,0.0,0.0,1793.91076660156,0.168339520692825,36.0364608764648,0.0,3.29059624671936,1093.0,0.0,0.0,93.1433334350586,0.0,2.07146501541138,0.0833333358168602,0.0,2.0,64.3285522460938,0.0,0.90849369764328,0.0,0.0,2062.84008789062,73.8994979858398,0.0,0.0,0.776970624923706,0.0,0.0,0.0962250456213951,2824.90795898438,5.45943164825439,0.0,0.0,0.0,2818.267578125,0.0,0.0,0.0,0.0,2660.89453125,0.454545468091965,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,2.0,0.0,33.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.142857149243355,0.0,0.0,1.26491105556488,0.0,0.0,0.0,0.0,2.0,0.753067851066589,4.58965730667114,0.0,0.0,4.25379085540771,0.0,0.0,8.0,0.807415962219238,0.0,0.0,3.08616375923157,0.0,-0.551313102245331,0.0,16.9662551879883,0.0,-0.0600395575165749,0.0,3.30108642578125,2.0,0.0,10.107720375061,4.30562496185303,6.0,0.464929014444351,3.22429609298706,0.577350258827209,10.197247505188,6.83442640304565,0.0,0.0,0.0,4.90218544006348,0.82495790719986,6.37867116928101,0.0,8.95526027679443,-0.301689743995667,0.0,0.0,5.57879543304443,0.235702261328697,5.32336950302124,0.0,0.0,0.0,0.0,0.0,0.0,4.01865530014038,0.0,0.0,0.0,20.0454540252686,1.89236259460449 -InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,9.474609375,110.0,1.1878776550293,1.0,2.0,8.08080768585205,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.47247040271759,0.0,0.5,0.0,0.0,1.0,0.571428596973419,0.0,16.746898651123,0.0,0.0,1703.08996582031,0.0,0.0,0.0320750139653683,3.12832951545715,12.3679504394531,1.0,0.0,0.0,0.0278125647455454,0.0,441.0,0.371539771556854,0.0,0.0,12.6274166107178,0.0,0.0830857455730438,50.4915390014648,0.0,0.0,8.74738883972168,0.0,0.0,0.0,1752.31420898438,0.0120431939139962,51.0366020202637,0.0,7.94208669662476,1358.0,0.0,0.0,64.7498016357422,0.0,4.06097221374512,0.102062076330185,0.0,0.0,57.0192337036133,1.44224953651428,2.92942762374878,0.0,0.0,1942.80236816406,61.1504821777344,0.0,3.15294861793518,1.95559465885162,6.0,0.0,0.0510310381650925,2543.615234375,5.52356195449829,0.0,3.37373065948486,2.0,2441.67797851562,0.0,0.0,0.0,0.0,2293.203125,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,30.0,4.0,0.0,0.0,0.0,0.0,140.210006713867,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.835778117179871,7.54321908950806,0.0,0.0,4.20838594436646,0.0,0.0,6.0,0.473808616399765,0.0,0.0,0.0,0.0,-0.322112530469894,0.0,17.5102252960205,0.0,0.221353486180305,0.0,2.93808770179749,2.0,0.0,10.6452827453613,3.78741121292114,0.0,-0.109405919909477,4.39034080505371,0.380900830030441,10.537223815918,6.46712684631348,2.0,0.0,0.0,8.5475435256958,0.348461717367172,6.36388301849365,2.0,6.43130207061768,-0.14921361207962,0.0,0.0,7.79833030700684,0.102062076330185,5.47923421859741,5.0,0.0,0.0,0.0,0.0,0.0,3.17033576965332,0.0,0.0,1.0,21.043478012085,1.83502876758575 -InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,1.33333337306976,12.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.47489356994629,0.0,0.0,13.0200004577637,0.0,0.0,0.0,0.454568654298782,1.48744678497314,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,1.44464087486267,0.0,0.0,19.4255065917969,0.0,0.0,0.0,0.0,0.0,0.0,162.377029418945,0.0,6.90347480773926,0.0,0.0,9.0,0.0,0.0,14.6162281036377,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,136.303680419922,0.0,1.0,0.0,0.0,0.0,0.0,0.0,101.137573242188,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.725713610649109,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0571735762059689,0.0,0.0,0.0,0.0,-0.0317894145846367,0.0,3.5773503780365,0.0,0.00320262531749904,0.0,0.577350258827209,0.0,0.0,1.73205077648163,0.0,2.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0 -InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,2.33333325386047,172.0,6.140625,0.0,0.0,0.478709995746613,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.6067218780518,0.125,0.0,214.119995117188,0.941946685314178,0.0,4.06130933761597,5.75434112548828,10.3033609390259,0.0,0.0,0.0,13.5892601013184,0.0,232.0,0.888375282287598,0.0,0.0,13.6068620681763,0.125,8.13638210296631,114.553039550781,8.0,0.0,17.2899150848389,0.0,0.0,0.875,4164.9453125,3.53702473640442,49.4208488464355,0.0,15.9015398025513,680.0,0.0,0.0,133.881103515625,0.0,13.7587175369263,3.5625,0.0,0.0,318.319915771484,0.0,10.7297611236572,0.0,0.0,6187.4697265625,321.417358398438,0.0,0.0,7.26495933532715,0.0,0.0,11.3125,12246.8056640625,5.45943164825439,0.0,0.0,2.0,13292.548828125,0.0,0.0,0.0,0.0,6848.66748046875,0.333333343267441,0.0,0.0,0.0,25.576530456543,0.0,0.0,0.0,10.0,0.0,78.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.588476479053497,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.602841317653656,0.0,0.0,0.0,0.0,0.102716021239758,0.0,17.0,0.0,-0.126361042261124,0.0,5.0,0.0,0.0,9.5,19.625,12.0,-0.694082379341125,23.7589130401611,0.75,12.25,42.875,0.0,0.0,0.0,53.3493461608887,6.40625,15.0,0.0,86.328125,0.196705862879753,0.0,0.0,110.983833312988,2.6875,13.75,0.0,0.0,0.0,0.0,0.0,0.0,11.8125,0.0,0.0,0.0,14.3520708084106,9.125 -InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,11.1111106872559,68.0,0.640165030956268,0.0,9.0,9.67901229858398,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,14.117600440979,0.0,0.0,1577.05004882812,0.0,0.0,0.0,2.46598482131958,10.4593801498413,0.0,0.0,0.0,0.0,0.0,236.0,0.503367066383362,0.0,0.0,10.1684284210205,0.0,0.0,41.8081436157227,0.0,0.0,8.57577037811279,0.0,0.0,0.0,1351.56762695312,0.0,41.0994491577148,0.0,7.20456600189209,616.0,0.0,0.0,53.7983322143555,0.0,5.49900245666504,0.0,0.0,0.0,38.7608604431152,0.300000011920929,4.75669145584106,0.0,0.0,1428.52685546875,38.7608604431152,0.0,5.55088710784912,2.57790398597717,0.0,0.0,0.0,1628.00305175781,5.08746290206909,0.0,0.0,6.0,1614.37170410156,0.0,0.0,0.0,0.0,1500.91467285156,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,3.0,0.0,0.0,0.0,0.0,102.779998779297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.968055427074432,8.99300861358643,0.0,0.0,0.0,0.0,0.0,6.0,0.161327794194221,0.0,0.0,0.0,0.0,-0.123489819467068,0.0,12.9852809906006,0.0,0.112704828381538,0.0,0.926776707172394,0.0,0.0,8.18198013305664,1.43566012382507,0.0,-0.0732213258743286,4.35928630828857,0.176776692271233,6.1819806098938,2.03033018112183,0.0,0.0,0.0,6.61626863479614,0.0,4.15165042877197,1.0,1.88832521438599,-0.00128925079479814,0.0,0.0,6.42212295532227,0.0,2.78033018112183,0.0,0.0,0.0,0.0,0.0,0.0,1.81066012382507,0.0,0.0,3.0,17.0,1.46783006191254 -InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,4.16666650772095,24.0,0.0,0.0,1.0,3.83999991416931,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,4.30806064605713,0.0,0.0,154.020004272461,0.0,0.0,0.0,0.0481125228106976,2.10095357894897,0.0,0.0,0.0,0.0,0.0,45.0,0.0,0.0,0.0,0.956172466278076,0.0,0.0,8.54893779754639,0.0,0.0,0.453263133764267,0.0,0.0,0.0,200.170608520508,0.0,6.99627590179443,0.0,0.201184466481209,50.0,0.0,0.0,7.77074480056763,0.0,0.0589255653321743,0.0,0.0,0.0,5.99627590179443,0.200000002980232,0.0,0.0,0.0,184.141876220703,3.33209204673767,1.0,2.0,0.0,1.0,0.0,0.0,172.791488647461,3.80735492706299,0.0,0.816496610641479,0.0,132.582962036133,0.0,0.0,0.0,0.0,74.7263870239258,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,1.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.741032481193542,0.333333343267441,2.0,1.0,1.41421353816986,0.0,0.0,2.0,0.272876739501953,0.0,0.0,0.0,0.0,-0.183973640203476,0.0,5.69867038726807,0.0,0.0750105679035187,0.0,0.288675129413605,0.0,0.0,3.30806040763855,0.492799282073975,0.0,-0.0217447988688946,0.0680413842201233,0.0,2.30209517478943,0.40824830532074,1.0,0.0,0.0,0.0580769516527653,0.0,1.47839784622192,1.0,0.20412415266037,-0.00594064220786095,0.0,0.0,0.0240562614053488,0.0,0.696923434734344,0.0,0.0,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,7.0,0.0 -InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,3.0,10.0,0.0,0.0,2.0,4.0,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,2.30864071846008,0.0,0.0,69.0199966430664,0.0,0.0,0.0,0.0,1.13245558738708,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.447213590145111,0.0,0.0,5.54893827438354,0.0,0.0,0.100000001490116,0.0,0.0,0.0,65.5588302612305,0.0,3.66418385505676,0.0,0.0,10.0,0.0,0.0,2.66418385505676,0.0,0.0,0.0,0.0,0.0,1.77446901798248,0.0,0.0,0.0,0.0,52.427791595459,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.4948768615723,3.0,0.0,0.0,0.0,11.8465032577515,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.55115020275116,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.19018229842186,0.0,0.0,0.0,0.0,-0.0475455746054649,0.0,3.41421365737915,0.0,-0.0950911492109299,0.0,0.0,0.0,0.0,1.91421353816986,0.0,0.0,0.0475455746054649,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0 -InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,6.71883678436279,126.0,3.04514098167419,0.0,0.0,3.2544379234314,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.74804782867432,0.0,0.650697648525238,0.0,2.87443280220032,0.0,0.0,0.0,13.122239112854,0.0,0.0,1258.06005859375,0.0279508493840694,0.0,0.113389797508717,1.19766139984131,7.37435865402222,1.0,0.0,0.0,0.170629993081093,0.0,380.0,0.0721687823534012,2.0,0.0,6.1300048828125,0.0,0.486524313688278,26.4033718109131,2.0,0.0,4.36907386779785,2.0,0.0,0.0833333358168602,1591.98449707031,0.0853449404239655,26.99338722229,0.0,2.50796866416931,1103.0,0.0,0.0,42.3460502624512,0.0,1.6502298116684,0.401780605316162,0.0,0.0,46.259937286377,1.14471423625946,0.968025505542755,0.0,0.0,1917.74536132812,40.2596130371094,0.0,1.83213186264038,0.575622916221619,7.0,0.0,0.722153306007385,2850.841796875,5.52356195449829,0.0,5.64735412597656,0.0,2884.02856445312,0.0,0.0,0.0,1.88988161087036,2399.91796875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,41.0,3.0,0.0,0.0,0.0,0.0,,2.0,1.14471423625946,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.787394285202026,5.08567523956299,3.0,3.0,11.0745363235474,0.0,0.0,3.0,0.537229537963867,1.0,0.0,0.767164587974548,0.0,-0.279238075017929,0.0,16.77565574646,0.0,0.00550627941265702,0.0,2.29106426239014,1.0,0.0,10.8252229690552,6.05150079727173,0.0,0.0419515334069729,2.66414952278137,0.117851130664349,10.6092195510864,8.25958824157715,0.0,0.0,0.0,2.55706739425659,1.17717695236206,9.03110218048096,2.0,10.9515066146851,-0.178618982434273,0.0,0.0,2.59386992454529,0.201184466481209,6.96611356735229,5.0,0.0,0.0,0.0,0.0,0.0,5.64990139007568,0.0,0.0,0.0,17.8111991882324,4.09504747390747 -InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,5.96982145309448,92.0,1.56949508190155,0.0,5.0,2.96296286582947,1.19055080413818,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.67269611358643,0.0,0.25,0.0,0.0,0.0,0.0,0.0,11.3483715057373,0.0,0.0,1375.06005859375,0.0,0.0,0.116495832800865,0.725150883197784,6.55047798156738,1.0,0.0,0.0,0.0866507217288017,0.0,253.0,0.0,0.0,0.0,5.34208583831787,0.0,0.167408898472786,20.9888896942139,0.0,0.0,3.77502131462097,0.0,0.0,0.0,1162.88208007812,0.0,21.4922218322754,0.0,2.77497601509094,571.0,0.0,0.0,31.3461742401123,0.0,1.87325382232666,0.1474229991436,0.0,3.0,34.9836082458496,0.944940805435181,0.83457738161087,0.0,0.0,1353.41906738281,33.5076141357422,0.0,2.13494205474854,0.564530789852142,0.0,0.0,0.247386604547501,1889.72033691406,5.16992521286011,0.0,3.53277564048767,6.0,1971.0439453125,0.0,0.0,0.0,0.0,1632.7919921875,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,3.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.909167587757111,6.08364343643188,0.0,2.0,5.90705013275146,0.0,0.0,0.0,0.514278054237366,0.0,0.0,0.0,0.0,-0.511246204376221,0.0,13.2840929031372,0.0,0.637030243873596,0.0,1.36779630184174,2.0,0.0,8.51974487304688,3.42854905128479,0.0,-0.697890937328339,1.4089457988739,0.0,7.8145318031311,5.68945217132568,0.0,0.0,0.0,1.9582142829895,0.524034321308136,6.46329498291016,2.0,8.391921043396,0.460870683193207,0.0,0.0,2.30806422233582,0.0,5.35200119018555,0.0,0.0,0.0,0.0,0.0,0.0,4.05395364761353,0.0,0.0,0.0,14.4099721908569,2.16875624656677 -InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,7.85204076766968,98.0,1.68101370334625,0.0,6.0,4.25,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,12.5803623199463,0.0,0.0,1384.05004882812,0.0559016987681389,0.0,0.067306250333786,0.810895681381226,7.44285678863525,2.0,0.0,0.0,0.0651501640677452,0.0,291.0,0.0625,1.0,0.0,5.68174505233765,0.0,0.100592233240604,29.1527061462402,0.0,0.365148365497589,4.01101112365723,0.0,0.0,0.144337564706802,1395.13159179688,0.020833333954215,24.308837890625,0.25,2.6960437297821,791.0,0.0,1.0,33.4543762207031,0.0,1.83616948127747,0.185395404696465,0.0,1.0,33.2329559326172,0.0,1.13809013366699,0.0,0.0,1603.38793945312,32.9735794067383,0.0,2.45190572738647,0.621197819709778,5.0,0.0,0.176031038165092,2179.7978515625,5.32192802429199,0.0,0.31622776389122,3.0,2161.46142578125,0.0,1.0,0.0,0.25,2056.40014648438,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,28.0,1.0,0.0,0.0,0.0,0.0,,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,1.0,0.0,0.0,0.533372223377228,15.7085065841675,0.0,0.0,7.76046514511108,0.0,0.0,2.0,0.292600810527802,0.0,0.0,5.38346910476685,0.0,-0.134140655398369,0.0,14.4244394302368,0.0,-0.00453827995806932,0.0,1.24692618846893,0.0,0.0,9.69863700866699,2.98497295379639,1.0,-0.0465527698397636,1.53884994983673,0.102062076330185,8.13088130950928,4.78946590423584,0.0,0.0,0.0,2.09057855606079,0.216506347060204,6.78417205810547,0.0,5.70177936553955,0.0805032402276993,0.0,0.0,2.25679206848145,0.0510310381650925,5.27333498001099,4.0,0.0,0.0,0.0,0.0,0.0,3.87280654907227,0.0,0.0,0.0,16.3718814849854,2.6376621723175 -InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,6.55401659011841,68.0,0.910551369190216,,0.0,4.57142877578735,0.0,,,1.0,0.0,0.0,,0.0,0.0,,,0.0,2.52506470680237,,0.0,0.0,0.0,,0.63245552778244,,9.09767532348633,0.0,0.0,690.039978027344,0.0,,0.0277777779847383,0.394378215074539,4.72455263137817,0.0,,0.0,0.0226804614067078,,181.0,0.0,0.0,0.0,3.22158408164978,0.0,0.0138888889923692,17.6833953857422,0.0,0.0,1.60436177253723,0.0,,0.0,714.447998046875,0.0,16.9928302764893,0.0,1.02977311611176,384.0,,0.0,22.8739528656006,,0.661624610424042,0.0833333358168602,,,21.2652988433838,0.595275402069092,0.280906409025192,0.0,0.0,777.054504394531,19.3249225616455,0.0,2.27924919128418,0.140148222446442,6.0,,0.117851130664349,975.557006835938,4.90689039230347,,3.67871379852295,1.0,925.726928710938,,0.0,,0.0,807.041687011719,0.5,0.0,,,0.0,0.333333343267441,0.0,,0.0,0.0,18.0,3.0,,0.0,,,51.0499992370605,2.0,0.0,,,0.0,,0.0,0.0,,1.0,0.747979700565338,3.96540641784668,0.0,1.0,5.91147565841675,,,2.0,0.423531085252762,0.0,0.0,0.0,,-0.318206131458282,,11.2591485977173,,0.129867836833,0.0,1.03025674819946,1.0,,7.13022899627686,1.59060096740723,,0.0344964899122715,0.426767140626907,0.0,6.18328762054443,2.25120639801025,,,,0.534531712532043,0.0833333358168602,4.24269247055054,,3.15562224388123,-0.14877849817276,,,0.584307789802551,0.0,3.19405055046082,4.0,,0.0,,,0.0,2.59349179267883,,,,13.0666666030884,1.43630719184875 -InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,5.080078125,106.0,2.8076286315918,0.0,0.0,2.0,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.9158091545105,0.0,0.333333343267441,0.0,3.96540641784668,0.0,0.816496610641479,0.0,10.9390554428101,0.0,0.0,682.039978027344,0.03125,0.0,0.153603240847588,0.749529123306274,6.17243432998657,0.0,0.0,0.0,0.269987106323242,0.0,231.0,0.0279508493840694,4.0,0.0,4.87391710281372,0.0,0.192184686660767,29.0361614227295,1.0,0.0,3.69433355331421,0.0,0.0,0.0555555559694767,1419.07263183594,0.0207959059625864,24.2801055908203,0.0,2.76896333694458,592.0,0.0,0.0,38.3384017944336,0.0,2.05566787719727,0.3961401283741,0.0,0.0,45.4412422180176,0.0,1.22985076904297,0.0,0.0,1752.99621582031,42.2206687927246,0.0,1.17609488964081,0.742888212203979,8.0,0.0,0.838492631912231,2705.52270507812,5.24792766571045,0.0,1.46086823940277,0.0,2844.12768554688,0.0,0.0,0.0,0.333333343267441,2330.67895507812,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,37.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.810883283615112,7.31527996063232,1.0,1.0,15.8463182449341,0.0,0.0,0.0,0.411497235298157,0.0,0.0,2.41319155693054,0.0,-0.200779139995575,0.0,13.6209554672241,0.0,-0.0584108382463455,0.0,1.59689211845398,0.0,0.0,9.08557033538818,4.68410158157349,1.0,0.111133985221386,1.65993511676788,0.0962250456213951,8.41869831085205,8.30232620239258,1.0,0.0,0.0,2.54178547859192,0.80625718832016,7.80737590789795,1.0,12.9808511734009,-0.0547018684446812,0.0,0.0,3.3627781867981,0.146608799695969,6.52194881439209,7.0,0.0,0.0,0.0,0.0,0.0,5.64978790283203,0.0,0.0,0.0,13.9591836929321,3.96457982063293 -InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,2.25,16.0,0.0,0.0,1.0,4.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.19646215438843,0.0,0.0,29.0300006866455,0.0,0.0,0.0,0.0645497217774391,1.58306801319122,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.794630408287048,0.0,0.0,14.2616920471191,0.0,0.0,0.342947721481323,0.0,0.0,0.0,118.837448120117,0.0,6.61592149734497,0.0,0.0,18.0,0.0,0.0,7.39039039611816,0.0,0.0,0.0,0.0,0.0,7.86397123336792,0.0,0.0,0.0,0.0,103.28035736084,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.870964050293,3.32192802429199,0.0,0.0,0.0,36.3786201477051,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.514269709587097,0.0,1.0,1.0,1.0,0.0,0.0,1.0,0.270549327135086,0.0,0.0,0.0,0.0,-0.091614805161953,0.0,4.28445720672607,0.0,-0.104217812418938,0.0,0.40824830532074,0.0,0.0,2.27005553245544,0.40824830532074,1.0,0.0605579502880573,0.0731925070285797,0.0,1.80209517478943,0.0,0.0,0.0,0.0,0.0,0.0,0.816496610641479,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0 -InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,8.58950614929199,122.0,1.44222116470337,0.0,0.0,4.80340242385864,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0013074874878,0.0,0.25,0.0,0.0,0.0,0.0,0.0,12.8779001235962,0.0,0.0,409.100006103516,0.0,0.0,0.0420984588563442,0.730771243572235,6.8028302192688,0.0,0.0,0.0,0.0928361415863037,0.0,469.0,0.0,1.0,0.0,5.04849910736084,0.0,0.136476889252663,47.7025985717773,0.0,0.0,3.30300855636597,0.0,0.0,0.0,1299.99084472656,0.0,32.5595397949219,0.0,2.08136105537415,1412.0,0.0,0.0,51.3122634887695,0.0,1.0916188955307,0.113402299582958,0.0,0.0,68.1340713500977,0.0,0.558327436447144,0.0,0.0,1506.4951171875,65.3027725219727,0.0,0.0,0.197711646556854,11.0,0.0,0.388885170221329,2065.53198242188,5.58496236801147,0.0,0.0,0.0,2105.587890625,0.0,0.0,0.0,0.0,1697.06103515625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.0,0.0,0.0,0.0,0.0,0.0,65.1800003051758,8.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.813540577888489,1.85314404964447,1.0,2.0,9.32117748260498,0.0,0.0,0.0,0.625495433807373,0.0,0.0,0.0,0.0,-0.258042871952057,0.0,18.0161437988281,0.0,0.100383542478085,0.0,2.08661222457886,0.0,0.0,11.2181215286255,4.96643447875977,2.0,-0.339187115430832,1.34640765190125,0.0,10.5670976638794,7.89537048339844,0.0,0.0,4.0,1.65519380569458,0.690232276916504,8.74376392364502,0.0,10.1936092376709,0.233944743871689,0.0,0.0,1.68097031116486,0.0,6.87813758850098,4.0,0.0,0.0,0.0,0.0,0.0,4.32848215103149,0.0,0.0,0.0,20.3136005401611,2.93833780288696 -InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,3.9375,30.0,0.0,0.0,0.0,7.19999980926514,0.0,0.0,2.0,0.666666686534882,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.333333343267441,0.0,1.62865054607391,0.0,0.0,0.0,0.0,0.0,3.86562442779541,0.0,0.0,65.0400009155273,0.0,0.0,0.0,0.105409257113934,1.76614546775818,0.0,0.0,0.0,0.0,0.0,56.0,0.0,0.0,0.0,1.00980865955353,0.0,0.0,11.0978765487671,0.0,0.0,0.368487298488617,0.0,0.0,0.0,203.990234375,0.0,8.32836818695068,0.0,0.142576977610588,74.0,0.0,0.0,10.8773059844971,0.0,0.0609845854341984,0.0,0.0,0.0,6.32836771011353,0.0,0.0,0.0,0.0,198.161087036133,5.32836771011353,0.0,0.0,0.0,2.0,0.0,0.0,200.573196411133,4.0,0.0,0.0,0.0,130.272674560547,0.0,0.0,0.0,0.0,86.5368957519531,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,74.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.611787557601929,1.0,2.0,2.0,2.82842707633972,0.0,0.0,0.0,0.396464765071869,0.0,0.0,0.0,0.0,-0.204484328627586,0.0,6.56891393661499,0.0,0.0623617954552174,0.0,0.816496610641479,0.0,0.0,3.62589764595032,0.577350258827209,0.0,0.0431462079286575,0.0608580633997917,0.0,3.3650438785553,0.333333343267441,0.0,0.0,0.0,0.0304290316998959,0.0,1.32136726379395,2.0,0.666666686534882,-0.2605941593647,0.0,0.0,0.0260308757424355,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,8.0,0.0 -InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,10.7448015213013,156.0,2.86817073822021,0.0,0.0,5.88000011444092,0.0,0.0,1.0,0.875,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,16.0930500030518,0.0,0.25,0.0,0.0,0.0,0.0,0.0,21.3375396728516,0.0,0.0,1246.07995605469,0.0,0.0,0.0694444477558136,1.78852033615112,11.5674877166748,1.0,0.0,0.0,0.239813357591629,0.0,730.0,0.0,4.0,0.0,9.79166793823242,0.0,0.25381126999855,268.971740722656,1.0,0.142857149243355,6.53256034851074,0.0,0.0,0.0,2923.73510742188,0.0,56.198055267334,0.0,5.21079063415527,2601.0,0.0,0.0,94.2851104736328,0.0,3.13977861404419,0.194444447755814,0.0,0.0,115.252990722656,0.0,1.79381608963013,0.0,0.0,3390.27392578125,211.303253173828,0.0,1.74820065498352,0.836691796779633,14.0,0.0,0.512657344341278,4695.83251953125,5.90689039230347,0.0,2.92665958404541,0.0,4906.7021484375,0.0,1.0,0.0,0.0,4270.23974609375,0.466666668653488,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.0,1.0,0.0,0.0,0.0,0.0,73.120002746582,10.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.545230507850647,7.36047554016113,1.0,1.0,25.0875625610352,0.0,0.0,1.0,0.390258997678757,0.0,0.0,0.0,0.0,-0.127702385187149,0.0,21.9992713928223,0.0,0.00400251802057028,0.0,2.45419096946716,1.0,0.0,14.2056159973145,5.61352157592773,2.0,-0.118670113384724,3.00793099403381,0.0,13.2317790985107,8.47328948974609,0.0,0.0,0.0,4.55041551589966,0.648548364639282,10.968523979187,1.0,12.9008884429932,0.0640123710036278,0.0,0.0,5.61816167831421,0.0,8.81335258483887,8.0,0.0,0.0,0.0,0.0,0.0,7.25026226043701,2.0,0.0,0.0,24.638671875,4.27510929107666 -InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,8.79224395751953,130.0,2.38040494918823,0.0,2.0,5.25848817825317,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.19322633743286,0.0,0.0,0.0,1.47473645210266,0.0,0.333333343267441,0.0,15.0677423477173,0.0,0.0,2316.05004882812,0.0559016987681389,0.0,0.092127650976181,1.82741415500641,8.6607780456543,2.0,0.0,0.0,0.0730766803026199,0.0,518.0,0.288675129413605,2.0,0.0,7.42247200012207,0.0,0.286509424448013,27.6289024353027,0.0,0.0,4.37214756011963,0.0,0.0,0.144337564706802,1677.95056152344,0.0745356008410454,29.1871910095215,0.0,2.79187536239624,1585.0,0.0,1.0,41.5986442565918,0.0,1.80444812774658,0.268728733062744,0.0,1.0,40.8707847595215,1.5,0.994552254676819,0.0,0.0,1937.14685058594,39.761058807373,0.0,4.16700744628906,0.577572762966156,10.0,0.0,0.273001730442047,2656.61499023438,5.64385604858398,0.0,3.229984998703,1.0,2537.41455078125,0.0,0.0,0.0,3.0,2399.11328125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,36.0,3.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.802428185939789,13.929573059082,0.0,0.0,15.3481311798096,0.0,0.0,4.0,0.39281564950943,0.0,0.0,1.60162508487701,0.0,-0.226131230592728,0.0,17.8635959625244,0.0,-0.0373818501830101,0.0,2.37289905548096,2.0,0.0,11.9485082626343,4.35435676574707,0.0,0.0991633385419846,2.03912138938904,0.288675129413605,11.2776899337769,5.71890115737915,1.0,0.0,0.0,2.18894863128662,0.719416081905365,8.82699012756348,0.0,7.77762603759766,-0.0265794824808836,0.0,0.0,2.42294049263,0.16666667163372,6.71840381622314,9.0,0.0,0.0,0.0,0.0,0.0,5.1323390007019,0.0,0.0,0.0,19.7530860900879,3.39340925216675 -InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,13.7786178588867,230.0,5.7568564414978,0.0,1.0,7.37240076065063,0.0,0.0,5.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,17.2200527191162,0.0,4.14433002471924,0.0,0.0,0.0,0.0,0.0,22.1047954559326,0.0,0.0,2634.14990234375,0.0,0.0,0.115264415740967,1.59280776977539,13.5235013961792,0.0,0.0,0.0,0.203464180231094,0.0,1284.0,0.0646305605769157,5.0,0.0,10.4279823303223,0.0,0.346569418907166,62.6656799316406,0.0,0.0,7.30266427993774,4.0,0.0,0.0,3285.08374023438,0.0186572354286909,67.0589599609375,0.0,5.10788440704346,6510.0,0.0,0.0,85.9731903076172,0.0,3.46980285644531,0.32313871383667,0.0,0.0,97.9801940917969,0.0,1.96815633773804,0.0,0.0,3927.7880859375,99.2177658081055,0.0,0.0,1.11830723285675,21.0,0.0,0.670654773712158,5774.7705078125,6.39231729507446,0.0,0.0,0.0,6160.71826171875,0.0,0.0,0.0,0.0,5528.416015625,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,77.0,0.0,0.0,0.0,0.0,0.0,235.630004882812,9.0,2.06597971916199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.897014081478119,14.1607027053833,0.0,0.0,33.4767951965332,0.0,0.0,1.0,0.765377283096313,0.0,0.0,0.0,0.0,-0.25816535949707,0.0,30.2334747314453,0.0,-0.0866265818476677,0.0,4.69973373413086,0.0,0.0,19.8962154388428,8.66532325744629,0.0,-0.072742260992527,3.01424336433411,0.577350258827209,19.5451278686523,14.0799560546875,0.0,0.0,0.0,4.0197319984436,1.40011060237885,15.6627817153931,4.0,20.1104774475098,0.0328629799187183,0.0,0.0,4.76975393295288,0.235702261328697,13.3328876495361,13.0,0.0,0.0,0.0,0.0,0.0,10.8570470809937,0.0,0.0,0.0,33.3657836914062,7.96938610076904 -InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,3.2925169467926,70.0,0.913166761398315,0.0,2.0,1.42687273025513,0.0,0.0,2.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.71337413787842,0.0,1.62865054607391,0.0,0.0,0.0,1.0,0.0,6.84278678894043,0.0,0.0,420.049987792969,0.113402299582958,0.0,0.243633925914764,0.490309447050095,4.22071313858032,0.0,0.0,0.0,0.390577763319016,0.0,114.0,0.0,0.0,0.0,3.51837849617004,0.0,0.118469752371311,16.8723449707031,2.0,0.0,2.84357500076294,0.0,0.0,0.196418553590775,627.574523925781,0.0,15.9925518035889,0.0,2.30530047416687,219.0,0.0,0.0,25.2056732177734,0.0,1.4118937253952,0.393471270799637,0.0,0.0,20.3209190368652,0.0,0.658945024013519,0.0,0.0,765.050476074219,25.0829792022705,0.0,0.0,0.268353790044785,0.0,0.0,0.792919993400574,1135.61486816406,4.70043992996216,0.0,0.0,4.0,792.574035644531,0.0,0.0,0.0,0.0,622.208129882812,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.645912230014801,1.0,2.0,2.0,5.24148273468018,0.0,0.0,0.0,0.562406480312347,0.0,0.0,0.0,0.0,-0.202841833233833,0.0,9.58542156219482,0.0,0.0747957304120064,0.0,1.22222220897675,4.0,0.0,6.10906076431274,2.59816718101501,0.0,-0.230471298098564,1.16286623477936,0.0,5.9759464263916,4.75414896011353,1.0,0.0,0.0,1.84171080589294,0.370370358228683,4.58645439147949,2.0,6.67388343811035,-0.0651848763227463,0.0,0.0,1.98326551914215,0.0,4.35798358917236,0.0,0.0,0.0,0.0,0.0,0.0,3.11465167999268,0.0,0.0,0.0,9.55102062225342,1.64103031158447 -InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,7.71349859237671,114.0,2.8053081035614,0.0,2.0,4.11033010482788,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.93978643417358,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,12.9658279418945,0.0,0.0,1654.0400390625,0.03125,0.0,0.121585629880428,0.755706489086151,7.685791015625,1.0,0.0,0.0,0.16661824285984,0.0,445.0,0.0,2.0,0.0,5.8770694732666,0.0,0.0716491192579269,24.268913269043,0.0,0.0,3.68491554260254,4.0,0.0,0.0785674229264259,1437.76086425781,0.0,25.6610164642334,0.0,2.60523915290833,1127.0,0.0,0.0,35.8237571716309,0.0,1.87910950183868,0.363402307033539,0.0,0.0,35.4872283935547,0.5,0.993622481822968,0.0,0.0,1682.00402832031,32.0997619628906,0.0,2.21143198013306,0.623113214969635,10.0,0.0,0.63862419128418,2346.80395507812,5.45943164825439,0.0,2.48244976997375,2.0,2239.77001953125,0.0,0.0,0.0,0.0,1922.63122558594,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,2.0,0.0,0.0,0.0,0.0,,1.0,0.125,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.595234572887421,9.50418376922607,0.0,0.0,18.2741298675537,0.0,0.0,4.0,0.343532621860504,0.0,1.0,0.0,0.0,-0.121860705316067,0.0,15.5267333984375,0.0,-0.151938214898109,0.0,1.44411730766296,2.0,0.0,10.6478672027588,2.86255145072937,0.0,0.0573077611625195,1.14926862716675,0.0,9.62622547149658,4.70696258544922,1.0,0.0,0.0,1.51838481426239,0.224513411521912,7.57332277297974,0.0,7.01792287826538,0.123959191143513,0.0,0.0,1.85828101634979,0.0,6.40833139419556,7.0,0.0,0.0,0.0,0.0,0.0,5.58174180984497,0.0,0.0,0.0,16.84375,3.70253801345825 -InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,10.7142858505249,102.0,1.69268429279327,0.0,3.0,7.421875,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.25397157669067,0.0,0.0,0.0,0.0,0.0,0.646330416202545,0.0,12.4366445541382,0.0,0.0,1302.05004882812,0.0,0.0,0.0598527938127518,0.244948968291283,7.09644603729248,0.0,0.0,0.0,0.0357750318944454,0.0,555.0,0.0,0.0,0.0,4.33228826522827,0.0,0.0,25.4578647613525,0.0,0.0,2.68315649032593,0.0,0.0,0.0,1086.61706542969,0.0,25.6570148468018,0.0,1.7080545425415,1386.0,0.0,0.0,32.7043228149414,0.0,1.04990708827972,0.185395404696465,0.0,0.0,29.7084789276123,0.0,0.460962653160095,0.0,0.0,1184.26123046875,24.6570148468018,0.0,1.3899552822113,0.270337343215942,12.0,0.0,0.19001992046833,1449.57104492188,5.45943164825439,0.0,0.522604525089264,0.0,1346.48217773438,0.0,0.0,0.0,0.0,1118.65356445312,0.5,0.0,0.0,0.0,0.0,0.476220309734344,0.0,0.0,0.0,0.0,26.0,1.0,0.0,0.0,0.0,0.0,60.2799987792969,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.834840357303619,14.6162824630737,0.0,1.0,12.4944868087769,0.0,0.0,4.0,0.571014583110809,0.0,0.0,0.0,0.0,-0.386050939559937,0.0,15.6231098175049,0.0,0.124246083199978,0.0,0.901047587394714,0.0,0.0,10.7751884460449,1.65431356430054,0.0,0.0232594627887011,0.409591197967529,0.0,8.80479335784912,2.30929589271545,3.0,0.0,0.0,0.508373141288757,0.0,6.69850826263428,0.0,2.65870952606201,-0.223575279116631,0.0,0.0,0.490375965833664,0.0,5.21305704116821,9.0,0.0,0.0,0.0,0.0,0.0,3.93696022033691,0.0,0.0,0.0,18.3402652740479,2.28642749786377 -InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,6.62993574142456,110.0,2.08949446678162,0.0,0.0,3.34710741043091,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.53310680389404,0.0,0.142857149243355,0.0,2.80685067176819,0.0,0.534522473812103,0.0,12.9813594818115,0.0,0.0,1344.05004882812,0.0279508493840694,0.0,0.0935308560729027,1.22873520851135,6.89924383163452,1.0,0.0,0.0,0.157329797744751,0.0,304.0,0.0721687823534012,3.0,0.0,5.78823328018188,0.0,0.47219306230545,24.0433826446533,2.0,0.0,4.02589321136475,0.0,0.0,0.0833333358168602,1404.41857910156,0.0853449404239655,23.9931087493896,0.0,2.20586681365967,869.0,0.0,0.0,36.6813087463379,0.0,1.43291473388672,0.330933094024658,0.0,0.0,40.5396842956543,1.75257921218872,0.846795797348022,0.0,0.0,1663.48034667969,35.3183097839355,0.0,3.01406526565552,0.478606551885605,3.0,0.0,0.608193516731262,2435.11645507812,5.39231729507446,0.0,8.76936721801758,0.0,2433.14965820312,0.0,0.0,0.0,1.79435408115387,2037.5263671875,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,36.0,5.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.821014225482941,1.65096366405487,3.0,3.0,8.07365989685059,0.0,0.0,4.0,0.53595107793808,0.0,0.0,0.608220219612122,0.0,-0.347445696592331,0.0,15.7840929031372,0.0,0.139837875962257,0.0,2.14877486228943,1.0,0.0,9.79074764251709,5.61083364486694,0.0,-0.0393577180802822,2.62235641479492,0.117851130664349,9.3929386138916,7.51879787445068,1.0,0.0,0.0,2.48522448539734,1.05398595333099,8.000657081604,2.0,9.59394645690918,-0.150588676333427,0.0,0.0,2.54020881652832,0.201184466481209,5.70330286026001,3.0,0.0,0.0,0.0,0.0,0.0,4.36689805984497,0.0,0.0,0.0,17.3553714752197,3.1152229309082 -InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,10.3469390869141,142.0,2.29579472541809,0.0,2.0,7.98676729202271,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.09288930892944,0.0,0.944940805435181,0.0,0.893854260444641,0.0,0.412740916013718,0.0,15.445704460144,0.0,0.0,1645.13000488281,0.0,0.0,0.0486111119389534,1.00482678413391,8.90116310119629,3.0,0.0,0.0,0.0823836997151375,0.0,625.0,0.0514053702354431,1.0,0.0,6.72618103027344,0.0,0.117655076086521,43.5317001342773,0.0,0.0,4.36311006546021,0.0,0.0,0.0,1792.52465820312,0.00932861771434546,42.1333465576172,0.0,3.00996017456055,2205.0,0.0,0.0,60.6787757873535,0.0,1.8994026184082,0.151374712586403,0.0,0.0,56.4076271057129,0.200000002980232,1.02089488506317,0.0,0.0,2064.19897460938,58.3582572937012,0.0,1.12862730026245,0.545308649539948,5.0,0.0,0.264858663082123,2864.96875,5.80735492706299,0.0,2.71335864067078,2.0,2855.40844726562,0.0,0.0,0.0,0.160128146409988,2720.92529296875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,40.0,2.0,0.0,0.0,0.0,0.0,,2.0,3.63872194290161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.850269377231598,6.63197565078735,0.0,2.0,7.6848201751709,0.0,0.0,3.0,0.932417511940002,0.0,0.0,1.84057867527008,0.0,-0.762904047966003,0.0,20.9493827819824,0.0,0.658267617225647,0.0,3.88125324249268,2.0,0.0,12.9981498718262,4.5286340713501,0.0,-0.63554322719574,1.56826853752136,0.557677507400513,13.2365217208862,7.57611083984375,1.0,0.0,3.0,2.12781453132629,0.343443363904953,8.503662109375,2.0,9.38411235809326,0.588702917098999,0.0,0.0,2.28614616394043,0.0833333358168602,7.32618808746338,4.0,0.0,0.0,0.0,0.0,0.0,5.22646951675415,0.0,0.0,0.0,24.2711067199707,3.52724003791809 -InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,4.296875,56.0,0.482896149158478,0.0,0.0,2.25,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.23898410797119,0.0,0.0,268.040008544922,0.0,0.0,0.020833333954215,0.445177972316742,4.01333904266357,0.0,0.0,0.0,0.0642559081315994,0.0,118.0,0.0,0.0,0.0,2.93570041656494,0.0,0.0771516785025597,28.9744453430176,0.0,0.0,2.0169792175293,0.0,0.0,0.0,699.827697753906,0.0,17.2318420410156,0.0,1.28480136394501,192.0,0.0,0.0,25.1353168487549,0.0,0.825921177864075,0.0555555559694767,0.0,0.0,31.99928855896,0.142857149243355,0.273515462875366,0.0,0.0,782.21923828125,26.3351039886475,0.0,1.15470051765442,0.110772527754307,6.0,0.0,0.189678534865379,1028.76110839844,4.58496236801147,0.0,2.41710042953491,0.0,965.876586914062,0.0,0.0,0.0,0.0,568.75390625,0.428571432828903,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,18.4599990844727,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.758906960487366,0.333333343267441,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.366532981395721,0.0,0.0,0.0,0.0,-0.174161747097969,0.0,9.13782787322998,0.0,-0.0576232820749283,0.0,0.804737865924835,0.0,0.0,5.68507051467896,2.03365111351013,2.0,0.0239135846495628,0.86472499370575,0.0,4.76262807846069,2.78993105888367,2.0,0.0,0.0,1.02980756759644,0.235702261328697,4.00729942321777,0.0,3.54953527450562,-0.00718636950477958,0.0,0.0,1.18151795864105,0.0,2.94267082214355,2.0,0.0,0.0,0.0,0.0,0.0,2.0565938949585,0.0,0.0,0.0,10.0833330154419,1.00982761383057 -InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,8.14404392242432,70.0,0.779138445854187,0.0,2.0,6.36999988555908,0.0,0.0,1.0,0.833333313465118,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,0.0,0.0,0.5,0.0,9.79407691955566,0.0,0.0,385.049987792969,0.0,0.0,0.0277777779847383,0.304342657327652,5.31082391738892,0.0,0.0,0.0,0.043919637799263,0.0,273.0,0.0,0.0,0.0,3.35380482673645,0.0,0.0,33.3344345092773,0.0,0.0,1.86692380905151,0.0,0.0,0.0,803.087219238281,0.0,21.232120513916,0.0,1.16631376743317,537.0,0.0,0.0,27.4010753631592,0.0,0.624105930328369,0.0833333358168602,0.0,0.0,24.6821365356445,0.0,0.297938764095306,2.0,0.0,851.584594726562,23.6706695556641,0.0,0.0,0.116120301187038,6.0,0.0,0.142258897423744,996.670837402344,5.0,0.0,0.0,0.0,879.089599609375,0.0,0.0,0.0,0.0,713.855102539062,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,41.8199996948242,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.858007609844208,7.45430564880371,0.0,1.0,7.37723922729492,0.0,0.0,2.0,0.396930009126663,0.0,0.0,0.0,0.0,-0.332251310348511,0.0,11.8031187057495,0.0,0.213571786880493,0.0,0.781474411487579,0.0,0.0,7.71954536437988,1.12162148952484,2.0,-0.0671512931585312,0.370448738336563,0.0,6.32801246643066,1.73492097854614,1.0,0.0,0.0,0.448966205120087,0.0,4.33117723464966,0.0,1.96626496315002,-0.0469579882919788,0.0,0.0,0.410016417503357,0.0,3.38026475906372,4.0,0.0,0.0,0.0,0.0,0.0,2.29065799713135,0.0,0.0,0.0,14.0625,1.44686317443848 -InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,7.69526624679565,92.0,1.37137305736542,0.0,1.0,4.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.13085174560547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.8190212249756,0.0,0.0,682.049987792969,0.0,0.0,0.0489014610648155,0.621722519397736,6.4038782119751,0.0,0.0,0.0,0.0841508135199547,0.0,300.0,0.0,2.0,0.0,4.72640943527222,0.0,0.0700673311948776,35.9199523925781,0.0,0.0,3.08568215370178,0.0,0.0,0.0,1278.5595703125,0.0,25.2875881195068,0.0,2.22398972511292,720.0,0.0,0.0,34.9699668884277,0.0,1.3208122253418,0.170103460550308,0.0,0.0,37.2537956237793,0.0,0.793059766292572,0.0,0.0,1452.68029785156,41.8374404907227,0.0,1.35788226127625,0.329867243766785,8.0,0.0,0.24753525853157,1912.169921875,5.24792766571045,0.0,1.08274495601654,1.0,1894.71276855469,0.0,0.0,0.0,0.0,1612.59521484375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.7348792552948,8.05471801757812,2.0,1.0,13.6343536376953,0.0,0.0,0.0,0.26328906416893,1.0,0.0,0.0,0.0,-0.076519750058651,0.0,13.6649255752563,0.0,-0.0471463613212109,0.0,1.03125095367432,0.0,0.0,9.20270824432373,2.16528463363647,2.0,-0.0450176931917667,1.04687249660492,0.0,7.84785556793213,3.54835987091064,1.0,0.0,0.0,1.46475899219513,0.164266422390938,6.12364768981934,0.0,4.65950155258179,0.000437161012087017,0.0,0.0,1.57182514667511,0.0,5.11762857437134,7.0,0.0,0.0,0.0,0.0,0.0,3.84182238578796,0.0,0.0,0.0,15.3900003433228,2.49677777290344 -InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,6.62993574142456,110.0,1.63741481304169,0.0,1.0,3.34710741043091,0.0,,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.1332454681396,0.0,0.16666667163372,0.0,0.0,0.0,0.0,,14.5595951080322,0.0,0.0,364.079986572266,0.0,0.0,0.0360843911767006,1.22670710086823,7.71070098876953,0.0,0.0,0.0,0.164400517940521,,286.0,0.0,2.0,0.0,6.5242166519165,0.0,0.398520827293396,68.8254623413086,0.0,0.0,5.06316947937012,0.0,,0.0,1835.46459960938,0.0,34.3746070861816,0.0,3.19599485397339,860.0,0.0,0.0,57.7492179870605,0.0,2.09383940696716,0.0907218456268311,,0.0,88.6063537597656,0.0,1.20944762229919,0.0,0.0,2166.58520507812,76.0386962890625,0.0,0.0,0.629848182201385,10.0,,0.427037388086319,3092.42138671875,5.39231729507446,0.0,0.0,1.0,3270.96704101562,0.0,0.0,0.0,0.0,2545.82104492188,0.5,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,40.4599990844727,10.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.805894315242767,0.595275402069092,0.0,0.0,10.9242362976074,0.0,0.0,0.0,0.291775077581406,0.0,0.0,0.0,0.0,-0.0473481863737106,0.0,15.8948230743408,0.0,-0.0542925596237183,0.0,1.98477494716644,0.0,0.0,9.73495864868164,5.35011386871338,6.0,-0.0322443544864655,2.87041640281677,0.0,9.38041877746582,7.32470655441284,0.0,0.0,0.0,3.54094767570496,0.858600735664368,8.32312965393066,0.0,11.3090038299561,-0.0217030700296164,0.0,0.0,4.78059816360474,0.0,5.84993171691895,2.0,0.0,0.0,0.0,0.0,0.0,4.48265647888184,,0.0,0.0,17.3553714752197,2.89143300056458 -InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,2.00999999046326,0.0,0.0,0.0,0.0,0.258198887109756,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.35998797416687,0.0,0.0,0.0,0.0,0.0,0.0,11.7436246871948,0.0,1.16618525981903,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.85309076309204,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.926039040088654,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.118922658264637,0.0,0.0,0.0,0.0,-0.0594613291323185,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0 -InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,7.40816307067871,52.0,0.25,1.0,4.0,6.12244892120361,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,11.6607990264893,0.0,0.0,685.059997558594,0.0,0.0,0.0,2.19089031219482,9.67852687835693,0.0,0.0,0.0,0.0,0.0,146.0,0.335410207509995,0.0,0.0,9.97224903106689,0.0,0.0,38.5826110839844,0.0,0.0,8.14529705047607,0.0,0.0,0.0,920.453491210938,0.0,34.3139381408691,0.0,7.65718603134155,280.0,0.0,0.0,44.3260612487793,0.0,4.77620124816895,0.0,0.0,0.0,34.389705657959,0.412740916013718,3.56829428672791,0.0,0.0,953.295166015625,35.8325004577637,0.0,3.34758639335632,1.16189503669739,0.0,0.0,0.0,1078.37683105469,4.70043992996216,0.0,0.0,0.0,1023.54962158203,0.0,0.0,0.0,0.0,869.674133300781,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,14.0,3.0,0.0,0.0,0.0,0.0,110.959999084473,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.766610980033875,1.47084140777588,0.0,0.0,0.0,0.0,0.0,6.0,0.324194967746735,0.0,0.0,0.0,0.0,-0.25776344537735,0.0,10.1568546295166,0.0,0.207857683300972,0.0,0.926776707172394,0.0,0.0,6.1819806098938,1.43566012382507,0.0,-0.19646829366684,3.29203581809998,0.176776692271233,4.76776695251465,2.31066012382507,2.0,0.0,0.0,5.67750644683838,0.0,3.0909903049469,0.0,1.73299515247345,0.125257968902588,0.0,0.0,4.92355966567993,0.0,2.38388347625732,0.0,0.0,0.0,0.0,0.0,0.0,1.10355341434479,0.0,0.0,2.0,13.0,0.728553414344788 -InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,8.39273357391357,114.0,1.94220995903015,0.0,2.0,5.5,0.908560276031494,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.13085174560547,0.0,1.44224953651428,0.0,1.65458810329437,0.0,0.0,0.0,12.3845481872559,0.0,0.0,863.099975585938,0.0,0.0,0.020833333954215,0.838813781738281,6.41943359375,0.0,0.0,0.0,0.0383675172924995,0.0,309.0,0.0134987309575081,2.0,0.0,4.84636640548706,0.0,0.114049226045609,31.6839733123779,0.0,0.0,2.94912719726562,0.0,0.0,0.0,1184.10607910156,0.00449957698583603,27.7901458740234,0.0,2.04498720169067,1078.0,0.0,0.0,44.4582748413086,0.0,1.43785881996155,0.0555555559694767,0.0,1.0,45.1969032287598,0.814325273036957,0.70361715555191,0.0,0.0,1382.46472167969,52.2169647216797,1.0,3.25857257843018,0.347575187683105,5.0,0.0,0.124002821743488,1943.64770507812,5.52356195449829,0.0,3.91424512863159,0.0,2152.31225585938,0.0,0.0,0.0,0.392068475484848,2137.96752929688,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,37.0,2.0,0.0,0.0,0.0,0.0,71.5199966430664,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.869960129261017,1.88988161087036,1.0,1.0,8.5908784866333,0.0,0.0,5.0,0.468742489814758,0.0,0.0,1.15470051765442,0.0,-0.213988929986954,0.0,17.947229385376,0.0,0.039333138614893,0.0,3.13522124290466,0.0,0.0,10.4842882156372,4.830078125,0.0,0.091245673596859,1.25900554656982,0.288675129413605,10.725323677063,6.51092433929443,0.0,0.0,3.0,1.68115901947021,0.851455628871918,6.88235902786255,4.0,10.3406858444214,-0.0441547483205795,0.0,0.0,2.1241626739502,0.144337564706802,5.42603302001953,2.0,0.0,0.0,0.0,0.0,0.0,4.89762687683105,0.0,0.0,0.0,21.043478012085,3.61649513244629 -InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,2.34375,28.0,0.0,0.0,0.0,2.66666674613953,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.0,5.28974771499634,0.0,0.0,154.050003051758,0.0,0.0,0.0,0.589073300361633,3.39047694206238,0.0,0.0,0.0,0.0,0.0,34.0,0.0790964961051941,0.0,0.0,2.66997361183167,0.0,0.0,20.6870937347412,0.0,0.0,1.75136542320251,0.0,0.0,0.0,224.317779541016,0.0,20.7647323608398,0.0,0.33557802438736,44.0,0.0,0.0,20.2653427124023,0.0,0.0,0.0,0.0,0.0,8.99843120574951,0.25,0.0,0.0,0.0,218.237945556641,1.0,0.0,0.0,0.0,0.0,0.0,0.0,237.654052734375,3.80735492706299,0.0,0.0,0.0,155.851867675781,0.0,0.0,0.0,0.0,27.5131607055664,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,2.0,0.0,0.0,0.0,0.0,87.4300003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.630530416965485,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.311242431402206,0.0,0.0,0.0,0.0,-0.270283311605453,0.0,5.91421365737915,0.0,0.206535488367081,0.0,1.20710682868958,0.0,0.0,3.12132024765015,1.70710682868958,0.0,-0.106848865747452,0.919818520545959,0.25,2.87132024765015,1.0,1.0,0.0,0.0,0.488938212394714,0.0,1.91421353816986,1.0,0.0,0.0149754844605923,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,0.0 -InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,3.3950617313385,62.0,0.573766946792603,0.0,1.0,2.49307489395142,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.43877744674683,0.129099443554878,0.0,397.059997558594,0.0,0.0,0.0801747217774391,0.310001134872437,3.7983021736145,3.0,0.0,0.288675129413605,0.0710250064730644,0.0,126.0,0.0,0.0,0.25,2.83387994766235,0.20412415266037,0.0,14.1599283218384,0.0,2.82842707633972,1.30667591094971,0.0,0.0,0.0,614.731079101562,0.0,14.6618528366089,0.0,0.831776738166809,201.0,0.0,0.0,18.5722637176514,0.0,0.469137102365494,0.234708055853844,0.0,0.0,14.8280382156372,0.0,0.238987594842911,0.0,0.0,701.56494140625,14.8246688842773,0.0,0.0,0.103508926928043,0.0,0.0,0.339345902204514,809.763977050781,4.58496236801147,0.0,0.0,3.0,699.65869140625,0.0,0.0,0.0,0.0,553.267578125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,2.0,0.0,0.0,,0.0,2.67269611358643,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.805978357791901,1.0,0.0,3.0,2.71847081184387,0.0,0.0,0.0,0.274559199810028,0.0,0.0,0.0,0.0,-0.257948398590088,0.0,8.55204200744629,0.0,0.281851977109909,0.0,0.985598564147949,1.0,0.0,5.73718357086182,1.13807117938995,0.0,-0.290753066539764,0.277726292610168,0.0,5.46255350112915,2.17271661758423,0.0,0.0,0.0,0.365296095609665,0.0,3.35105729103088,0.0,2.31975698471069,0.160171255469322,0.0,0.0,0.330557614564896,0.0,3.01319003105164,0.0,0.0,0.0,0.0,0.0,0.0,1.86326289176941,0.0,0.0,0.0,8.59171581268311,1.33633148670197 -InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,8.22684288024902,82.0,0.836242616176605,,3.0,6.14400005340576,0.0,,,0.833333313465118,0.0,0.0,,0.0,0.0,,,0.0,0.333333343267441,,0.0,0.0,0.0,,0.0,,14.3969869613647,0.0,0.0,850.070007324219,0.0,,0.0277777779847383,2.58399653434753,11.1060810089111,0.0,,0.0,0.0655177310109138,,307.0,0.335410207509995,0.0,0.0,11.2886247634888,0.0,0.0,51.2953643798828,0.0,0.0,9.15103435516357,0.0,,0.0,1418.84057617188,0.0,42.2656745910645,0.0,8.21018314361572,708.0,,0.0,58.8993225097656,,5.11293649673462,0.0833333358168602,,,49.6327514648438,0.16666667163372,4.05038070678711,0.0,0.0,1551.7314453125,46.1238098144531,0.0,2.60468912124634,2.44117069244385,6.0,,0.142258897423744,1910.88977050781,5.16992521286011,,0.478091448545456,0.0,1798.82666015625,,0.0,,0.0,1452.2431640625,0.454545468091965,0.0,,,0.0,0.5,0.0,,0.0,0.0,22.0,2.0,,0.0,,,110.959999084473,2.0,0.0,,,0.0,,0.0,0.0,,0.0,0.681429505348206,5.32517290115356,0.0,0.0,5.51069116592407,,,4.0,0.341792225837708,0.0,0.0,0.0,,-0.258440911769867,,13.4328746795654,,0.201358571648598,0.0,1.41957592964172,0.0,,8.59346580505371,2.27692127227783,,-0.194342568516731,3.89029359817505,0.176776692271233,7.32878637313843,3.26561498641968,,,,6.37894535064697,0.0,5.23523759841919,,2.90467572212219,0.0954204350709915,,,5.63368225097656,0.0,4.01741123199463,4.0,,0.0,,,0.0,2.57637596130371,,,,16.0555553436279,1.54124927520752 -InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,6.01171875,108.0,2.90776705741882,0.0,0.0,2.49343585968018,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,12.7624530792236,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,11.6245155334473,0.0,0.0,296.059997558594,0.0,0.0,0.168402776122093,0.960834145545959,7.48245429992676,0.0,0.0,0.0,0.346851021051407,0.0,306.0,0.0,2.0,0.200000002980232,6.50081920623779,0.0,0.331546127796173,34.5244216918945,0.0,0.0,5.86903953552246,0.0,0.0,0.0,1881.42578125,0.0,29.6756954193115,0.0,4.54733562469482,724.0,0.0,0.0,47.0190200805664,0.0,3.71890878677368,0.175925925374031,0.0,0.0,65.8111114501953,0.0,2.40251278877258,0.0,0.0,2310.60913085938,53.3403434753418,0.0,0.0,1.52427458763123,10.0,0.0,0.417773127555847,3404.0927734375,5.32192802429199,0.0,0.0,0.0,3657.9609375,0.0,2.0,0.0,0.0,2892.39599609375,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.828878462314606,4.19578075408936,0.0,6.0,14.3636169433594,0.0,0.0,0.0,0.486324965953827,0.0,0.0,0.0,0.0,-0.114097781479359,0.0,14.2756567001343,0.0,-0.0961565524339676,0.0,1.26256453990936,0.0,0.0,9.66823387145996,3.89331889152527,0.0,0.0597569458186626,2.72970271110535,0.0,8.4661693572998,6.67327117919922,0.0,0.0,0.0,3.99146032333374,0.508714139461517,7.9914379119873,2.0,10.3786191940308,-0.08978271484375,0.0,0.0,5.61305141448975,0.0,6.77163600921631,4.0,0.0,0.0,0.0,0.0,0.0,5.76115036010742,0.0,0.0,0.0,14.9173555374146,4.09578990936279 -InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,1.0,20.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.73203825950623,0.0,0.0,4.05000019073486,0.0,0.0,0.0,0.0,0.948683321475983,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,46.0090942382812,0.0,0.0,0.0,0.0,0.0,0.0,15.4143323898315,0.0,33.2377510070801,0.0,0.0,16.0,0.0,0.0,10.6468143463135,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0307598114014,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0874357223511,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,86.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1127.91345214844,0.0,0.0,0.0,0.0,-902.330749511719,0.0,4.5,0.0,338.374053955078,0.0,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0 -InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,2.34375,30.0,0.0,,0.0,1.5,0.0,,,0.333333343267441,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,,0.0,,3.83396482467651,0.0,0.0,127.01000213623,0.0,,0.0320750139653683,0.0745356008410454,2.13429045677185,,,0.0,0.0143443830311298,,45.0,0.0,0.0,0.0,1.33554911613464,0.0,0.0,7.77446889877319,0.0,0.0,0.756193578243256,0.0,,0.0,270.770050048828,0.0,7.33209180831909,0.0,0.427994102239609,42.0,,0.0,8.66418361663818,,0.242140486836433,0.102062076330185,,,5.66418409347534,0.0,0.0286887660622597,0.0,0.0,280.435668945312,1.33209192752838,0.0,0.0,0.0,6.0,,0.102062076330185,309.035888671875,3.80735492706299,,0.0,0.0,183.180419921875,,,,0.0,28.9534301757812,0.25,0.0,,,0.0,0.0,0.0,,0.0,0.0,5.0,0.0,,,,,20.2299995422363,1.0,0.0,,,0.0,,,0.0,,,0.456960737705231,6.08364343643188,0.0,0.0,3.04182171821594,,,0.0,0.0549920089542866,,,0.0,,-0.0175801925361156,,5.11288404464722,,-0.00918847601860762,0.0,0.288675129413605,0.0,,3.3938467502594,0.40824830532074,,-0.000699272553902119,0.086066298186779,0.0,2.74318218231201,0.433012694120407,,,,0.0745356008410454,0.0,1.89384686946869,,0.40824830532074,-2.80631793430075e-05,,,0.0573775321245193,0.0,1.30671286582947,5.0,,0.0,,,0.0,0.901047587394714,,,,5.14285707473755,0.20412415266037 -InChI%3D1S%2FCBrN%2Fc2-1-3,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.91117453575134,0.0,0.0,2.01999998092651,0.0,0.0,0.0,0.0,1.20558726787567,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.439155042171478,0.0,0.0,46.6180801391602,0.0,0.0,0.0,0.0,0.0,0.0,73.8623504638672,0.0,7.81886053085327,0.0,0.0,4.0,0.0,0.0,7.75825214385986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.1632652282715,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.2006053924561,2.58496260643005,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.642983555793762,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.11546678841114,0.0,0.0,0.0,0.0,-0.0575265251100063,0.0,2.70710682868958,0.0,-0.000206869022804312,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0 -InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,11.7438020706177,150.0,2.7624499797821,0.0,2.0,7.82840251922607,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,7.40534687042236,0.0,1.19526600837708,0.0,1.52960360050201,0.0,2.51648926734924,0.0,15.9510536193848,0.0,0.0,1066.11999511719,0.0,0.0,0.0481125228106976,0.782682538032532,8.56147193908691,0.0,0.0,0.0,0.0817336365580559,0.0,737.0,0.0134987309575081,2.0,0.0,5.96944141387939,0.0,0.115710437297821,48.0001564025879,0.0,0.0,3.79345273971558,0.0,0.0,0.0,1492.07922363281,0.00449957698583603,38.6269454956055,0.0,2.41224527359009,2719.0,0.0,0.0,60.7958450317383,0.0,1.51451098918915,0.136082768440247,0.0,0.0,63.0229530334473,0.0,0.757214725017548,0.0,0.0,1724.41589355469,60.5966949462891,0.0,1.14099156856537,0.423099100589752,10.0,0.0,0.276854544878006,2355.9091796875,5.90689039230347,0.0,1.00009059906006,0.0,2448.91479492188,0.0,0.0,0.0,0.0666666701436043,2200.4296875,0.5,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,1.0,0.0,46.0,1.0,0.0,0.0,0.0,0.0,95.9700012207031,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.557071089744568,5.83003234863281,2.0,2.0,17.3613338470459,0.0,0.0,4.0,1.05155885219574,0.0,0.0,1.48112416267395,0.0,-0.558466255664825,0.0,22.4743270874023,0.0,0.0591758377850056,0.0,3.24673223495483,0.0,0.0,14.0230941772461,5.52587032318115,1.0,0.220341101288795,1.33146333694458,0.288675129413605,13.5483522415161,7.19236278533936,3.0,0.0,3.0,1.50493860244751,0.838727176189423,9.75496673583984,4.0,9.98253154754639,-0.616881966590881,0.0,0.0,1.65050780773163,0.144337564706802,7.43822765350342,6.0,0.0,0.0,0.0,0.0,0.0,5.98611402511597,0.0,0.0,0.0,26.2539024353027,3.86503672599792 -InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,10.222222328186,118.0,1.98469686508179,0.0,1.0,6.68244552612305,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.21892499923706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.4619693756104,0.0,0.0,1473.0400390625,0.0,0.0,0.0846979916095734,0.423495441675186,7.82900428771973,0.0,0.0,0.0,0.0459180399775505,0.0,638.0,0.0,0.0,0.0,5.29396677017212,0.0,0.0,26.6833953857422,0.0,0.0,3.24703359603882,0.0,0.0,0.0,1299.77062988281,0.0,28.3249225616455,0.0,2.09905982017517,1693.0,0.0,0.0,37.2067565917969,0.0,1.38088130950928,0.287457466125488,0.0,0.0,34.0956687927246,0.0,0.580627024173737,0.0,0.0,1444.0517578125,27.3249225616455,0.0,2.22053337097168,0.335092395544052,15.0,0.0,0.262188702821732,1817.96533203125,5.58496236801147,0.0,1.32820665836334,1.0,1673.28503417969,0.0,0.0,0.0,0.0,1398.55725097656,0.5,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,0.0,0.0,30.0,1.0,0.0,0.0,0.0,0.0,40.5800018310547,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.719386041164398,16.9528312683105,2.0,0.0,15.897159576416,0.0,0.0,2.0,0.483245104551315,1.0,0.0,0.0,0.0,-0.255950272083282,0.0,16.614673614502,0.0,-0.0325442887842655,0.0,1.10517168045044,1.0,0.0,11.7928266525269,2.02338242530823,0.0,0.085862934589386,0.594517946243286,0.0,10.0487499237061,2.94320964813232,3.0,0.0,0.0,0.725646257400513,0.0,7.88589954376221,0.0,3.75519585609436,-0.147970616817474,0.0,0.0,0.755476355552673,0.0,6.28005695343018,13.0,0.0,0.0,0.0,0.0,0.0,5.14185523986816,0.0,0.0,0.0,18.7810649871826,2.82764840126038 -InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,10.7799997329712,108.0,1.6691118478775,0.0,4.0,6.42804956436157,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32963848114014,0.0,0.200000002980232,0.0,0.0,0.0,1.26491105556488,0.0,13.1575727462769,0.0,0.0,1430.0400390625,0.0,0.0,0.0598527938127518,0.34552201628685,7.69254112243652,0.0,0.0,0.0,0.050458237528801,0.0,492.0,0.0,3.0,0.0,5.09678745269775,0.0,0.0448895953595638,26.0978755950928,0.0,0.0,3.31069374084473,0.0,0.0,0.0,1245.00085449219,0.0,25.9925518035889,0.0,2.02693772315979,1340.0,0.0,0.0,33.5414886474609,0.0,1.26641654968262,0.185395404696465,0.0,0.0,35.317195892334,0.0,0.595686554908752,0.0,0.0,1384.1923828125,34.645565032959,0.0,1.88038718700409,0.328884333372116,9.0,0.0,0.168393835425377,1746.57409667969,5.52356195449829,0.0,0.70085734128952,2.0,1744.67468261719,0.0,0.0,0.0,0.0,1535.60217285156,0.5,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,31.0,1.0,0.0,0.0,0.0,0.0,52.5999984741211,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.907110452651978,16.0009994506836,2.0,2.0,16.7202339172363,0.0,0.0,3.0,0.550307333469391,0.0,0.0,0.0,0.0,-0.373200178146362,0.0,16.4933528900146,0.0,0.20719438791275,0.0,0.947694182395935,0.0,0.0,11.2195453643799,2.37849545478821,0.0,-0.0427294597029686,0.689586639404297,0.0,9.14390182495117,3.67015910148621,2.0,0.0,0.0,0.850783288478851,0.248005643486977,7.35468292236328,2.0,5.07293701171875,-0.318189740180969,0.0,0.0,0.878518044948578,0.0,5.72011423110962,9.0,0.0,0.0,0.0,0.0,0.0,4.47736597061157,0.0,0.0,0.0,19.3263893127441,2.55774283409119 -InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,3.11111116409302,34.0,0.144337564706802,,1.0,1.79999995231628,0.0,,,0.666666686534882,0.0,0.0,,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,,0.0,,5.09385824203491,0.0,0.0,268.0,0.0,,0.0320750139653683,0.117851130664349,2.97134375572205,,,0.0,0.0226804614067078,,60.0,0.0,1.0,0.0,1.83915197849274,0.0,0.0,8.0,0.0,0.0,1.25107300281525,0.0,,0.0,380.579162597656,0.0,8.0,0.0,0.713712811470032,64.0,,0.0,9.0,,0.407100260257721,0.102062076330185,,,7.0,0.0,0.123928338289261,0.0,0.0,395.764465332031,3.0,0.0,2.00414514541626,0.0453609228134155,5.0,,0.0721687823534012,444.308013916016,4.0,,0.5,1.0,321.839263916016,,,,0.0,118.681030273438,0.400000005960464,,,,0.0,0.0,0.0,,0.0,0.0,7.0,1.0,,,,,0.0,1.0,0.0,,,0.0,,,0.0,,,0.843566119670868,7.73231601715088,0.0,0.0,3.96540641784668,,,1.0,0.00121357454918325,,,0.0,,-0.000279268540907651,,5.81999111175537,,-0.000278649618849158,0.0,0.20412415266037,0.0,,3.9318516254425,0.492799282073975,,-4.63812102680095e-05,0.253933906555176,0.0,2.91228413581848,0.594861328601837,,,,0.253933906555176,0.0,2.30209517478943,,0.492799282073975,-2.44767352342024e-06,,,0.169289261102676,0.0,1.59538793563843,5.0,,0.0,,,,1.10517168045044,,,,6.125,0.348461717367172 -InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,9.474609375,112.0,1.81424129009247,0.0,8.0,6.09418296813965,0.0,0.0,3.0,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.89726161956787,0.0,0.92028933763504,0.0,0.0,0.0,0.970983564853668,0.0,13.6243925094604,0.0,0.0,1994.05004882812,0.0,0.0,0.020833333954215,0.64108020067215,8.40971183776855,0.0,0.0,0.0,0.0437819585204124,0.0,392.0,0.0,2.0,0.0,6.39900779724121,0.0,0.052069615572691,26.8723449707031,0.0,0.0,4.32777738571167,0.0,0.0,0.0,1420.81787109375,0.0,25.9925518035889,0.0,3.05996179580688,1150.0,0.0,0.0,36.0953903198242,0.0,1.96998369693756,0.0555555559694767,0.0,0.0,39.317195892334,0.0,1.34899568557739,0.0,0.0,1595.26159667969,45.3047866821289,0.0,1.95609426498413,0.786048769950867,4.0,0.0,0.182469829916954,2066.02978515625,5.52356195449829,0.0,1.86484360694885,10.0,2217.919921875,0.0,0.0,0.0,0.0,2230.19287109375,0.300000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,1.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.753469526767731,12.6762380599976,1.0,1.0,19.0980911254883,0.0,0.0,1.0,0.460017919540405,0.0,0.0,0.0,0.0,-0.217294499278069,0.0,16.8196258544922,0.0,0.0593535155057907,0.0,1.61520767211914,2.0,0.0,10.9692344665527,2.87188720703125,0.0,-0.117039069533348,1.04144847393036,0.0,9.8835334777832,5.10298681259155,1.0,0.0,0.0,1.39559316635132,0.212690398097038,7.27757406234741,1.0,6.22625827789307,0.107999637722969,0.0,0.0,1.48693943023682,0.0,6.30724716186523,2.0,0.0,0.0,0.0,0.0,0.0,4.09960126876831,0.0,0.0,0.0,19.3263893127441,3.33329963684082 -InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,8.74089527130127,108.0,1.20028328895569,0.0,0.0,5.86419773101807,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,3.27389073371887,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.9604425430298,0.0,0.0,1654.03002929688,0.0,0.0,0.0481125228106976,0.900179088115692,7.40329027175903,0.0,0.0,0.0,0.117741622030735,0.0,493.0,0.0,4.0,0.0,5.73448991775513,0.0,0.0745356008410454,23.079963684082,0.0,0.0,3.46250462532043,0.0,0.0,0.0,1387.87707519531,0.0,24.1632976531982,0.0,2.23682713508606,1261.0,0.0,0.0,32.3847160339355,0.0,1.2901850938797,0.136082768440247,0.0,1.0,31.9942226409912,1.29685282707214,0.725323855876923,0.0,0.0,1542.56420898438,24.3570995330811,0.0,7.77146196365356,0.209164381027222,8.0,0.0,0.368390560150146,2000.84338378906,5.45943164825439,0.0,6.40648508071899,0.0,1882.27136230469,0.0,0.0,0.0,0.0,1428.86767578125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,5.0,0.0,0.0,0.0,0.0,27.9599990844727,6.0,0.25,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.687974810600281,6.14065170288086,0.0,0.0,12.7102041244507,0.0,0.0,4.0,0.221172869205475,0.0,0.0,0.0,0.0,-0.186606049537659,0.0,16.1125202178955,0.0,0.165028631687164,0.0,1.67076325416565,0.0,0.0,10.4523973464966,3.12910223007202,0.0,-0.158543229103088,1.28525996208191,0.0,9.57104778289795,4.07780075073242,0.0,0.0,0.0,1.47128522396088,0.235702261328697,7.27881050109863,0.0,5.09798383712769,0.112170286476612,0.0,0.0,1.49078774452209,0.0,5.45541572570801,6.0,0.0,0.0,0.0,0.0,0.0,4.05596828460693,0.0,0.0,0.0,18.3402652740479,2.72839641571045 -InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,9.46745586395264,132.0,2.49416971206665,0.0,2.0,5.09342575073242,0.5,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0921936035156,0.0,0.111111111938953,0.0,0.0,0.0,0.471404522657394,0.0,15.3218173980713,0.0,0.0,1199.10998535156,0.0288675129413605,0.0,0.0925863832235336,1.00164437294006,8.43720054626465,1.0,0.0,0.0,0.147609978914261,0.0,526.0,0.0,1.0,0.0,6.36074876785278,0.0,0.207344710826874,49.3350105285645,0.0,0.0,4.33819580078125,0.0,0.0,0.0785674229264259,1594.91943359375,0.0,35.3342971801758,0.0,2.88491129875183,1687.0,0.0,0.0,55.9228210449219,0.0,1.86367797851562,0.303412228822708,0.0,2.0,64.8817825317383,0.0833333358168602,0.987795829772949,0.0,0.0,1875.72497558594,67.1819458007812,0.0,1.50225532054901,0.587563931941986,5.0,0.0,0.617656052112579,2650.70825195312,5.70043992996216,0.0,3.23540425300598,2.0,2735.28344726562,0.0,0.0,0.0,0.0,2494.30322265625,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.0,2.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.744076907634735,1.57780849933624,1.0,2.0,11.0652961730957,0.0,0.0,4.0,0.886712074279785,0.0,0.0,0.0,0.0,-0.559253811836243,0.0,19.5934944152832,0.0,0.29700893163681,0.0,2.25423812866211,3.0,0.0,12.1668100357056,5.29610776901245,2.0,-0.28104293346405,1.94238328933716,0.0,11.386176109314,8.33028793334961,1.0,0.0,3.0,2.34762477874756,0.768694400787354,9.14730930328369,2.0,11.1513414382935,0.130621001124382,0.0,0.0,2.77377724647522,0.0,7.57652282714844,2.0,0.0,0.0,0.0,0.0,0.0,5.15545129776001,0.0,0.0,0.0,22.2908096313477,3.44541645050049 -InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,11.9234399795532,158.0,2.68826079368591,0.0,1.0,8.06584358215332,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.62200021743774,0.0,0.0,0.0,1.00445079803467,0.0,0.543690204620361,0.0,18.7400798797607,0.0,0.0,3166.07006835938,0.0430331490933895,0.0,0.188332498073578,1.89100027084351,10.412296295166,1.0,0.0,0.0,0.204523503780365,0.0,924.0,0.20412415266037,2.0,0.0,8.65423011779785,0.0,0.12015949934721,35.1778411865234,2.0,0.0,4.82290697097778,0.0,0.0,0.0785674229264259,1874.20678710938,0.0,36.5707473754883,0.0,3.28390169143677,3340.0,0.0,0.0,51.9783363342285,0.0,2.03958749771118,0.453641355037689,0.0,1.0,49.0339584350586,1.42173683643341,0.955175757408142,0.0,0.0,2135.89038085938,46.5877494812012,0.0,6.40968894958496,0.522760212421417,10.0,0.0,0.590638935565948,2886.197265625,5.95419645309448,0.0,5.37931966781616,1.0,2660.28442382812,0.0,0.0,0.0,1.76585781574249,2360.06176757812,0.5,0.0,0.0,0.0,0.0,0.400594353675842,0.0,0.0,1.0,0.0,43.0,5.0,0.0,0.0,0.0,0.0,,3.0,0.25,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.975184500217438,11.0891923904419,2.0,1.0,16.3088397979736,0.0,0.0,6.0,0.625993251800537,0.0,0.0,1.23731684684753,0.0,-0.283996939659119,0.0,22.4325103759766,0.0,-0.0151806613430381,0.0,3.11484742164612,3.0,0.0,14.7261657714844,4.28997325897217,0.0,-0.102268852293491,1.81360375881195,0.353553384542465,14.0650482177734,6.93486785888672,3.0,0.0,0.0,2.34572005271912,0.365856766700745,10.1158876419067,1.0,8.57505989074707,0.0556135140359402,0.0,0.0,2.44044899940491,0.0,8.48501682281494,9.0,0.0,0.0,0.0,0.0,0.0,6.22382640838623,0.0,0.0,0.0,25.6198348999023,3.89522290229797 -InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,6.40582704544067,102.0,1.35135185718536,0.0,0.0,4.76470565795898,0.0,0.0,1.0,0.800000011920929,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.32963848114014,0.0,0.595275402069092,0.0,1.04397451877594,0.0,0.0,0.0,11.3666276931763,0.0,0.0,709.090026855469,0.0,0.0,0.020833333954215,1.05971682071686,6.21756982803345,1.0,0.0,0.0,0.0614002831280231,0.0,280.0,0.0595393516123295,2.0,0.0,5.10458946228027,0.0,0.185758993029594,33.6772689819336,0.0,0.0,2.9913158416748,0.0,0.0,0.0,1220.27478027344,0.0289427321404219,31.4720516204834,0.0,1.79952001571655,804.0,0.0,0.0,51.273250579834,0.0,1.24403214454651,0.0555555559694767,0.0,0.0,45.5094223022461,0.577757060527802,0.64859277009964,0.0,0.0,1399.18811035156,34.4396209716797,0.0,2.00414514541626,0.346795320510864,4.0,0.0,0.189678534865379,1991.07641601562,5.32192802429199,0.0,5.36573028564453,0.0,1965.10925292969,0.0,0.0,0.0,0.458566069602966,1605.30102539062,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,3.0,0.0,0.0,0.0,0.0,87.1399993896484,4.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.691609859466553,0.333333343267441,1.0,1.0,5.9111213684082,0.0,0.0,3.0,0.669961452484131,0.0,0.0,0.447213590145111,0.0,-0.306460589170456,0.0,15.7151784896851,0.0,-0.213711097836494,0.0,3.42009282112122,0.0,0.0,8.93735885620117,6.36481714248657,0.0,0.20729586482048,1.5284651517868,0.426776707172394,9.91368865966797,5.76384973526001,0.0,0.0,3.0,1.51105725765228,2.04636240005493,6.53552770614624,2.0,7.62014389038086,0.0475256852805614,0.0,0.0,1.87703907489777,1.13388347625732,4.00502729415894,2.0,0.0,0.0,0.0,0.0,0.0,3.41095876693726,0.0,0.0,0.0,18.0499992370605,2.04468035697937 -InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,2.34375,28.0,0.0,0.0,1.0,2.66666674613953,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.73167085647583,0.0,0.0,214.009994506836,0.0,0.0,0.0,0.525750935077667,2.32294201850891,0.0,0.0,0.0,0.0,0.0,34.0,0.079056940972805,0.0,0.0,1.77174508571625,0.0,0.0,7.77446889877319,1.0,0.0,0.999393343925476,0.0,0.0,0.0,256.9697265625,0.0,6.33209180831909,0.0,0.102062076330185,44.0,0.0,0.0,8.99627590179443,0.0,0.0,0.0,0.0,0.0,6.66418409347534,0.908560276031494,0.0,1.0,1.0,253.423736572266,1.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,292.965393066406,3.80735492706299,0.0,0.0,1.0,174.417388916016,0.0,0.0,0.0,1.88988161087036,24.9295864105225,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,2.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.768234312534332,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0844352319836617,0.0,0.0,2.0,0.0,-0.0301410686224699,0.0,5.91421365737915,0.0,-0.0126671520993114,0.0,1.20710682868958,0.0,0.0,3.12132024765015,1.70710682868958,0.0,0.000635935924947262,0.626202881336212,0.25,2.87132024765015,1.0,0.0,0.0,0.0,0.272406101226807,0.0,1.91421353816986,0.0,0.0,-4.53322791145183e-05,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0 -InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,4.24489784240723,70.0,0.874857902526855,0.0,0.0,2.53439998626709,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,1.5,0.0,0.0,0.0,9.81225776672363,0.0,0.0,842.059997558594,0.0,0.0,0.0186339002102613,1.72354829311371,5.78068113327026,2.0,0.0,0.0,0.0505042672157288,0.0,144.0,0.288675129413605,0.0,0.0,5.33920860290527,0.0,0.292894273996353,22.3421745300293,0.0,0.577350258827209,2.98600840568542,0.0,0.0,0.0,1007.70196533203,0.0721687823534012,19.0563793182373,1.0,1.82686865329742,284.0,0.0,1.0,27.6357707977295,0.0,1.01926302909851,0.0555555559694767,0.0,1.0,31.883472442627,1.60356748104095,0.72777646780014,0.0,0.0,1140.0166015625,25.6315822601318,0.0,0.0,0.466049015522003,0.0,0.0,0.17817260324955,1578.50500488281,4.80735492706299,0.0,3.77047395706177,1.0,1519.49462890625,0.0,0.0,0.0,2.55577230453491,1103.51623535156,0.428571432828903,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,22.0,4.0,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.584425568580627,0.0,1.0,1.0,0.0,0.0,0.0,3.0,0.268598765134811,0.0,0.0,0.0,0.0,-0.130628883838654,0.0,10.930721282959,0.0,-0.0144954202696681,0.0,2.03544330596924,2.0,0.0,6.37522745132446,3.39415693283081,0.0,-0.0335677973926067,1.90344846248627,0.288675129413605,6.43642997741699,5.17769384384155,0.0,0.0,0.0,2.20140957832336,0.628930926322937,4.69280290603638,1.0,6.40128183364868,0.0521466694772243,0.0,0.0,2.22962236404419,0.117851130664349,3.51274609565735,0.0,0.0,0.0,0.0,0.0,0.0,2.06527900695801,0.0,0.0,1.0,12.0714282989502,1.25112187862396 -InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,6.48148155212402,120.0,2.80223941802979,0.0,0.0,3.16534781455994,0.0,0.0,5.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.1241436004639,0.0,2.4663667678833,0.0,0.0,0.0,1.41714465618134,0.0,11.0940160751343,0.0,0.0,834.070007324219,0.0,0.0,0.0618999414145947,0.687337934970856,6.34999465942383,0.0,0.0,0.0,0.11434417963028,0.0,368.0,0.0,0.0,0.0,4.93372344970703,0.0,0.115376368165016,27.4212837219238,2.0,0.0,3.44985365867615,0.0,0.0,0.0,1322.07177734375,0.0,26.6567363739014,0.0,2.38159418106079,986.0,0.0,0.0,41.3134727478027,0.0,1.62139940261841,0.168957859277725,0.0,0.0,48.6331558227539,0.0,0.926616668701172,0.0,0.0,1593.6826171875,44.1858177185059,0.0,0.0,0.529114484786987,1.0,0.0,0.533011436462402,2329.41552734375,5.45943164825439,0.0,0.0,12.0,2463.5390625,0.0,0.0,0.0,0.0,2039.6943359375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,40.0,0.0,0.0,0.0,0.0,0.0,127.449996948242,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,2.60102272033691,0.0,1.0,15.9185342788696,0.0,0.0,0.0,0.730861186981201,0.0,0.0,0.0,0.0,-0.126953318715096,0.0,16.0161437988281,0.0,-0.251307457685471,0.0,1.96120929718018,2.0,0.0,10.3799180984497,4.74640226364136,0.0,-0.146527543663979,1.31305491924286,0.0,10.0367803573608,7.5570855140686,1.0,0.0,0.0,1.70420050621033,0.62265956401825,8.61163425445557,1.0,11.1309700012207,0.230812728404999,0.0,0.0,2.05662989616394,0.0,7.13195848464966,5.0,0.0,0.0,0.0,0.0,0.0,5.547278881073,0.0,0.0,0.0,16.84375,4.11344289779663 -InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,5.55765581130981,78.0,0.786863386631012,0.0,0.0,3.25,0.25,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.45069169998169,0.0,2.07621812820435,0.0,0.0,0.0,0.0,0.0,8.12933444976807,0.0,0.0,289.079986572266,0.0,0.0,0.020833333954215,0.46669140458107,4.05581760406494,0.0,0.0,0.0,0.0498838983476162,0.0,158.0,0.0,2.0,0.0,3.00028252601624,0.0,0.107677571475506,20.9523086547852,0.0,0.0,2.02767515182495,0.0,0.0,0.0,737.714416503906,0.0,19.0445117950439,0.400000005960464,1.22511601448059,408.0,0.0,0.0,27.5937900543213,0.0,0.715298771858215,0.0555555559694767,0.0,0.0,29.4842166900635,0.0,0.334464758634567,0.0,0.0,857.123779296875,28.8404808044434,0.0,0.666666686534882,0.112344652414322,4.0,0.0,0.151780605316162,1187.60485839844,5.0,0.0,2.30526971817017,0.0,1204.37585449219,0.0,0.0,0.0,0.0,920.047607421875,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,1.0,0.0,1.0,0.0,0.0,112.360000610352,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.611343741416931,0.5,1.0,1.0,5.67623996734619,0.0,0.0,1.0,0.214048847556114,0.0,0.0,0.0,0.0,-0.0482692793011665,0.0,12.4556655883789,0.0,0.0228537023067474,0.0,1.63128232955933,0.0,0.0,7.34111166000366,3.47864675521851,0.0,0.0647455826401711,0.9360431432724,0.0,7.15036106109619,4.55761384963989,0.0,0.0,0.0,1.07178688049316,0.595967054367065,5.15594100952148,4.0,6.33161878585815,-0.147315219044685,0.0,0.0,1.15734958648682,0.0,3.84511208534241,2.0,0.0,0.0,0.0,0.0,0.0,2.87405204772949,0.0,0.0,0.0,14.0625,2.1725332736969 -InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,7.30246925354004,64.0,0.34552201628685,0.0,3.0,6.22222232818604,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,1.0,0.5,0.0,12.2131633758545,0.0,0.0,1159.05004882812,0.0,0.0,0.0,2.09599328041077,7.98739242553711,0.0,0.0,0.0,0.0,0.0,164.0,0.16778901219368,0.0,0.0,7.9396915435791,0.0,0.0,34.4548568725586,0.0,0.0,6.1216926574707,0.0,0.0,0.0,1027.95495605469,0.0,34.3120613098145,0.0,5.14186000823975,386.0,0.0,0.0,46.8755722045898,0.0,3.25746941566467,0.0,0.0,0.0,37.5733680725098,1.74896919727325,2.11401557922363,0.0,0.0,1107.3515625,36.1652183532715,0.0,4.15736055374146,1.00390303134918,0.0,0.0,0.0,1335.33129882812,4.90689039230347,0.0,3.19577169418335,4.0,1297.45678710938,0.0,0.0,0.0,0.0,1253.4677734375,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,5.0,0.0,0.0,0.0,0.0,86.7099990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.716332018375397,0.56462162733078,0.0,0.0,2.21041893959045,0.0,0.0,6.0,0.284359306097031,0.0,0.0,0.0,0.0,-0.241308927536011,0.0,11.8973407745361,0.0,0.20266580581665,0.0,1.50412690639496,2.0,0.0,6.9696741104126,2.12605309486389,0.0,-0.0988234579563141,3.26287221908569,0.176776692271233,5.99574851989746,3.61805701255798,1.0,0.0,0.0,5.44970560073853,0.0,3.92992234230042,1.0,3.96677088737488,-0.0204157624393702,0.0,0.0,6.20048666000366,0.0,2.86220788955688,0.0,0.0,0.0,0.0,0.0,0.0,1.53402709960938,0.0,0.0,2.0,15.0,0.853501558303833 -InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,7.48611116409302,122.0,2.82216215133667,0.0,0.0,4.34567880630493,0.0,0.0,2.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.63006162643433,0.0,1.5,0.0,0.0,0.0,0.0,0.0,12.245964050293,0.0,0.0,863.070007324219,0.0,0.0,0.0769646093249321,0.790209114551544,7.45955228805542,0.0,0.0,0.0,0.103810988366604,0.0,453.0,0.0323152802884579,2.0,0.0,5.62574052810669,0.0,0.131484463810921,32.9456062316895,0.0,0.0,3.73855066299438,2.0,0.0,0.0,1611.57250976562,0.0107717597857118,35.3634338378906,0.0,2.43786215782166,1236.0,0.0,0.0,44.3205490112305,0.0,1.69425964355469,0.225659012794495,0.0,0.0,44.0454406738281,0.0,0.939475119113922,0.0,0.0,1881.17858886719,38.0454406738281,0.0,0.0,0.576150417327881,14.0,0.0,0.366992384195328,2662.93310546875,5.52356195449829,0.0,0.0,0.0,2637.3544921875,0.0,0.0,0.0,0.0,2147.30981445312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,0.0,0.0,0.0,0.0,0.0,107.699996948242,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.821185827255249,10.8801965713501,0.0,0.0,17.2312812805176,0.0,0.0,0.0,0.330427646636963,0.0,0.0,0.0,0.0,-0.121894910931587,0.0,16.4493827819824,0.0,-0.0595823004841805,0.0,2.38902163505554,0.0,0.0,10.9485082626343,4.14052724838257,0.0,-0.00379008566960692,1.33779466152191,0.288675129413605,10.5998106002808,5.68380975723267,0.0,0.0,0.0,1.52228581905365,0.652834713459015,8.17261028289795,2.0,7.66769027709961,0.0678284093737602,0.0,0.0,1.74407553672791,0.144337564706802,6.48517751693726,10.0,0.0,0.0,0.0,0.0,0.0,5.40375137329102,0.0,0.0,0.0,17.8111991882324,3.66796112060547 -InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,5.61224508285522,50.0,0.144337564706802,1.0,1.0,4.59183692932129,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.400000005960464,0.0,9.70916080474854,0.0,0.0,397.070007324219,0.0,0.0,0.0,2.26160097122192,7.31228303909302,0.0,0.0,0.0,0.0,0.0,120.0,0.335410207509995,0.0,0.0,8.24953651428223,0.0,0.0,32.5893135070801,0.0,0.0,6.72856330871582,0.0,0.0,0.0,666.173950195312,0.0,30.6388301849365,0.0,3.07140851020813,218.0,0.0,0.0,38.5858688354492,0.0,1.79480946063995,0.0,0.0,0.0,30.2580890655518,0.516459047794342,0.954594135284424,0.0,0.0,704.431762695312,17.4464111328125,0.0,0.825481832027435,0.212132036685944,0.0,0.0,0.0,833.663330078125,4.58496236801147,0.0,0.814325273036957,0.0,724.608337402344,0.0,0.0,0.0,0.0,475.894866943359,0.428571432828903,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,14.0,3.0,0.0,0.0,0.0,0.0,118.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.737047791481018,0.0,1.0,1.0,1.0,0.0,0.0,1.0,0.478371769189835,0.0,0.0,0.0,0.0,-0.358653157949448,0.0,9.61288452148438,0.0,0.239044800400734,0.0,1.215451836586,0.0,0.0,5.57582759857178,2.32490611076355,0.0,-0.154271006584167,4.25147008895874,0.176776692271233,4.5698618888855,2.09136271476746,2.0,0.0,0.0,3.88547134399414,0.0,3.64472055435181,0.0,1.24075376987457,-0.135061085224152,0.0,0.0,1.85276019573212,0.0,1.40253889560699,0.0,0.0,0.0,0.0,0.0,0.0,0.901047587394714,0.0,0.0,1.0,12.0,0.594861328601837 -InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.63265311717987,26.0,0.0,0.0,2.0,0.979591846466064,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.20306777954102,0.0,0.0,114.029998779297,0.0559016987681389,0.0,0.0750000029802322,0.150000005960464,2.31420826911926,1.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,1.55571103096008,0.0,0.0,12.847728729248,0.0,0.0,0.956023514270782,0.0,0.0,0.144337564706802,306.804779052734,0.0,8.33452606201172,0.0,0.597213566303253,26.0,0.0,0.0,11.9192867279053,0.0,0.150000005960464,0.144337564706802,0.0,0.0,5.33957052230835,0.0,0.0,0.0,0.0,315.960357666016,0.0,0.0,0.0,0.0,0.0,0.0,0.0,352.726928710938,3.58496260643005,0.0,0.0,0.0,90.0037307739258,0.0,0.0,1.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,63.189998626709,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.734724938869476,1.0,0.0,1.0,1.0,0.0,0.0,2.0,0.155081227421761,0.0,0.0,0.0,0.0,-0.111370421946049,0.0,4.40577745437622,0.0,0.0383092723786831,0.0,0.288675129413605,0.0,0.0,2.8938467502594,0.40824830532074,0.0,-0.00447946460917592,0.212132036685944,0.0,2.38962864875793,0.433012694120407,0.0,0.0,0.0,0.224999994039536,0.0,1.64384686946869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.12993609905243,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,4.16666650772095,0.0 -InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,7.30246925354004,66.0,0.652908384799957,0.0,2.0,6.22222232818604,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.825481832027435,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.37831497192383,0.0,0.0,690.049987792969,0.0,0.0,0.0320750139653683,0.252519905567169,4.65646553039551,2.0,0.0,0.0,0.0226804614067078,0.0,235.0,0.0,1.0,0.944940805435181,3.07605028152466,0.0,0.0,16.7999401092529,0.0,2.38110160827637,1.8179452419281,0.0,0.0,0.0,780.186218261719,0.0,16.1632976531982,0.0,1.15537774562836,450.0,0.0,0.0,20.3261127471924,0.0,0.664107263088226,0.102062076330185,0.0,0.0,16.1632976531982,0.0,0.312156647443771,0.0,0.0,824.640808105469,15.1046934127808,0.0,0.0,0.160451516509056,5.0,0.0,0.0721687823534012,956.5380859375,4.90689039230347,0.0,0.0,1.0,815.356872558594,0.0,0.0,0.0,0.0,658.674743652344,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,2.0,0.0,0.0,97.7799987792969,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.800018429756165,9.56307411193848,0.0,2.0,5.81609010696411,0.0,0.0,1.0,0.183363944292068,0.0,0.0,0.0,0.0,-0.162602126598358,0.0,11.0960121154785,0.0,0.137566208839417,0.0,0.901047587394714,0.0,0.0,7.18154048919678,1.03950572013855,0.0,-0.115240670740604,0.330944657325745,0.0,6.1696605682373,1.61026334762573,0.0,0.0,0.0,0.378841519355774,0.0,3.90781426429749,0.0,1.32316255569458,0.06144829839468,0.0,0.0,0.292058408260345,0.0,3.15339183807373,5.0,0.0,0.0,0.0,0.0,0.0,1.91163158416748,0.0,0.0,0.0,13.0666666030884,1.05016076564789 -InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,18.3673477172852,106.0,1.09640455245972,0.0,14.0,15.7526750564575,0.0,0.0,0.0,0.899999976158142,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.06664621829987,0.0,0.142857149243355,0.0,0.0,0.0,1.06904494762421,0.0,17.6871891021729,0.0,0.0,3839.0400390625,0.0,0.0,0.0,0.526099443435669,10.8788709640503,0.0,0.0,0.0,0.0,0.0,720.0,0.0,0.0,0.0,7.40613651275635,0.0,0.0,29.0978755950928,2.0,0.0,5.05840015411377,0.0,0.0,0.0,1303.87524414062,0.0,26.9925518035889,0.0,2.90082335472107,2351.0,0.0,0.0,31.5414905548096,0.0,1.89997231960297,0.0,0.0,0.0,32.3209190368652,0.500584125518799,1.04085147380829,0.0,0.0,1337.68701171875,31.3209190368652,0.0,8.03979301452637,0.427991777658463,0.0,0.0,0.0,1472.62731933594,5.70043992996216,0.0,2.24943399429321,12.0,1475.82543945312,0.0,0.0,0.0,0.0,1392.97229003906,0.473684221506119,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,29.0,4.0,0.0,0.0,0.0,0.0,52.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.894692957401276,16.182544708252,2.0,2.0,12.4563493728638,0.0,0.0,6.0,0.536209285259247,0.0,0.0,0.0,0.0,-0.334569275379181,0.0,19.6231098175049,0.0,0.124197535216808,0.0,0.985598564147949,2.0,0.0,12.5656108856201,1.80209517478943,0.0,-0.0349373295903206,1.03025674819946,0.0,9.48250579833984,1.96531772613525,2.0,0.0,0.0,1.02661406993866,0.0,6.8658275604248,2.0,2.02986979484558,0.0354279801249504,0.0,0.0,0.912182211875916,0.0,4.40548419952393,0.0,0.0,0.0,0.0,0.0,0.0,3.22417974472046,0.0,0.0,0.0,26.0,2.0799458026886 -InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,4.24489784240723,70.0,0.42459636926651,0.0,0.0,2.02040815353394,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,9.12546539306641,0.0,0.5,0.0,0.0,0.0,0.0,0.0,9.93317699432373,0.0,0.0,14.0799999237061,0.0,0.0,0.015625,0.801852881908417,4.92348861694336,0.0,0.0,0.0,0.0955731347203255,0.0,128.0,0.0,0.0,0.0,4.0654501914978,0.0,0.394132077693939,54.4726943969727,0.0,0.0,3.62600493431091,0.0,0.0,0.0,1083.04675292969,0.0,25.0318050384521,0.0,2.02002215385437,268.0,0.0,0.0,42.2883987426758,0.0,1.01001107692719,0.0370370373129845,0.0,0.0,81.9136734008789,0.0,0.458130538463593,0.0,0.0,1269.25231933594,78.7167434692383,0.0,0.0,0.13349212706089,6.0,0.0,0.206568524241447,1798.45141601562,4.80735492706299,0.0,0.0,0.0,1833.33618164062,0.0,0.0,0.0,0.0,1116.6455078125,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.488642752170563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.229722589254379,0.0,0.0,0.0,0.0,0.0272514652460814,0.0,11.0414514541626,0.0,-0.0752719342708588,0.0,1.4066948890686,0.0,0.0,6.37478542327881,3.83057880401611,5.0,-0.122439339756966,2.38675689697266,0.0,6.11695098876953,6.0276346206665,0.0,0.0,0.0,3.18857359886169,0.683855593204498,5.3014235496521,2.0,8.44773578643799,-0.0322349928319454,0.0,0.0,4.06783056259155,0.0,3.83057880401611,0.0,0.0,0.0,0.0,0.0,0.0,2.21158576011658,0.0,0.0,0.0,12.0714282989502,1.1485595703125 -InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,7.51300716400146,108.0,2.48748064041138,0.0,0.0,4.26035499572754,0.0,0.0,1.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.70796251296997,0.0,0.0,0.0,0.0,0.0,0.5,0.0,12.2235727310181,0.0,0.0,1024.06005859375,0.0360843911767006,0.0,0.113935373723507,0.657960414886475,7.26859760284424,2.0,0.0,0.0,0.153978303074837,0.0,442.0,0.0,0.0,0.0,5.57644748687744,0.0,0.020833333954215,29.7566547393799,0.0,0.0,3.97399973869324,0.0,0.0,0.0962250456213951,1506.81665039062,0.0,28.3329582214355,0.0,2.89336085319519,1035.0,0.0,0.0,41.305248260498,0.0,2.03223919868469,0.374227613210678,0.0,0.0,37.171085357666,0.0,1.24576437473297,0.0,0.0,1748.44152832031,32.3316383361816,0.0,0.811975300312042,0.816305100917816,12.0,0.0,0.487523853778839,2365.98657226562,5.39231729507446,0.0,1.12478840351105,0.0,2143.92236328125,0.0,0.0,0.0,0.0,1800.95959472656,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,1.0,0.0,0.0,0.0,0.0,,4.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.831657648086548,9.22886180877686,0.0,1.0,12.3759098052979,0.0,0.0,0.0,0.412265479564667,0.0,0.0,0.0,0.0,-0.400818735361099,0.0,14.6564893722534,0.0,0.360644429922104,0.0,1.23438096046448,1.0,0.0,10.2415151596069,2.47339200973511,0.0,-0.303841650485992,1.13754570484161,0.0,9.02552795410156,3.8482882976532,1.0,0.0,0.0,1.55003809928894,0.0833333358168602,7.34465789794922,0.0,4.91855812072754,0.231905117630959,0.0,0.0,1.71054637432098,0.0,6.01191520690918,8.0,0.0,0.0,0.0,0.0,0.0,4.795569896698,0.0,0.0,1.0,15.8790168762207,3.18878483772278 -InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,4.03292179107666,88.0,0.905484139919281,0.0,2.0,3.02972650527954,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.144337564706802,1.5,0.0,0.0,0.0,2.02581882476807,0.0,0.0,0.0,11.7239799499512,0.174230858683586,0.0,336.059997558594,0.0,0.0,0.239314198493958,2.92533493041992,6.37024402618408,0.0,0.0,0.25,0.358774691820145,0.0,187.0,0.56646341085434,1.0,0.0,7.12198448181152,0.321114271879196,0.0897791907191277,55.3382377624512,1.0,0.0,3.06044721603394,0.0,0.0,0.0,1275.19543457031,0.0170103460550308,27.4228706359863,0.0,2.68509030342102,422.0,0.0,0.0,61.4646072387695,0.0,1.65385806560516,0.451057553291321,0.0,0.0,35.6584358215332,0.0,0.713439524173737,0.0,0.0,1500.52685546875,59.6902694702148,0.0,0.0,0.465789467096329,5.0,0.0,0.719786286354065,1943.4736328125,5.0,0.0,0.0,1.0,1755.93395996094,0.0,0.0,0.0,0.0,1671.271484375,0.428571432828903,0.0,0.0,0.0,0.5,0.0,0.0,0.0,2.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.756635546684265,3.5395290851593,0.0,0.0,7.58543252944946,0.0,0.0,2.0,0.352139979600906,0.0,0.0,4.30178546905518,0.0,-0.152213901281357,0.0,11.9746913909912,0.0,0.0288239698857069,0.0,2.89213728904724,0.0,0.0,7.30707883834839,2.71907210350037,5.0,-0.0950807183980942,1.85770428180695,0.45561546087265,8.21418285369873,5.12033081054688,1.0,0.0,0.0,3.40512537956238,0.216506347060204,4.56915760040283,0.0,7.11767816543579,0.0345759019255638,0.0,0.0,4.19068765640259,0.0510310381650925,4.23251533508301,3.0,0.0,0.0,0.0,0.0,0.0,3.02530527114868,0.0,0.0,0.0,12.4567470550537,1.53140902519226 -InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,7.69526624679565,90.0,1.06612694263458,0.0,1.0,5.47919130325317,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.89484846591949,0.0,0.0,0.0,0.0,1.0,1.0,0.0,13.1371536254883,0.0,0.0,1339.06005859375,0.0,0.0,0.0240562614053488,0.891286194324493,7.87600564956665,1.0,0.0,0.0,0.0633399710059166,0.0,289.0,0.0228331927210093,1.0,0.0,5.69394445419312,0.0,0.102062076330185,33.4615631103516,0.0,0.0,3.67634153366089,0.0,0.0,0.0,1049.50805664062,0.0,32.4831008911133,0.0,2.59409713745117,738.0,0.0,0.0,39.388542175293,0.0,1.21840238571167,0.0680413842201233,0.0,0.0,42.2247505187988,1.52452218532562,0.812628924846649,0.0,0.0,1150.36511230469,36.9753074645996,0.0,4.24505424499512,0.385160058736801,5.0,0.0,0.164266422390938,1488.306640625,5.24792766571045,0.0,4.96909332275391,1.0,1451.59204101562,0.0,0.0,0.0,0.0,1271.87658691406,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,26.0,5.0,0.0,0.0,0.0,0.0,82.6699981689453,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.899921596050262,1.93097877502441,0.0,0.0,6.11400985717773,0.0,0.0,5.0,0.444013297557831,0.0,0.0,0.0,0.0,-0.440693289041519,0.0,14.4662551879883,0.0,0.405420958995819,0.0,1.9415180683136,1.0,0.0,8.8979959487915,2.866854429245,0.0,-0.176020309329033,1.48969662189484,0.176776692271233,8.18744468688965,5.26436519622803,2.0,0.0,0.0,2.05764985084534,0.117851130664349,5.51601457595825,1.0,5.40619039535522,-0.0648840069770813,0.0,0.0,1.73209011554718,0.0,4.93580198287964,3.0,0.0,0.0,0.0,0.0,0.0,2.7502920627594,0.0,0.0,1.0,17.0526313781738,2.05519866943359 -InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,13.6930475234985,178.0,3.23324394226074,0.0,0.0,8.77198314666748,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,10.8246412277222,0.0,0.0,0.0,1.68768727779388,0.0,0.534522473812103,0.0,19.5999984741211,0.0,0.0,2291.09008789062,0.0,0.0,0.0839090570807457,1.20931839942932,11.022518157959,1.0,0.0,0.0,0.0918058082461357,0.0,1011.0,0.0134987309575081,2.0,0.0,8.39924049377441,0.0,0.199823915958405,50.2622680664062,1.0,0.16666667163372,5.33173513412476,0.0,0.0,0.0,2124.35913085938,0.00449957698583603,42.8561096191406,0.0,3.43300366401672,4160.0,0.0,0.0,66.4170913696289,0.0,2.23324537277222,0.253436774015427,0.0,0.0,69.3166122436523,0.5,1.20035684108734,0.0,0.0,2447.35620117188,66.4940414428711,0.0,3.13917946815491,0.622400879859924,16.0,0.0,0.329381465911865,3305.8134765625,6.12928295135498,0.0,4.68361234664917,2.0,3428.24951171875,0.0,1.0,0.0,0.25,3203.98608398438,0.5,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,54.0,2.0,0.0,0.0,0.0,0.0,71.3499984741211,6.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.861746847629547,14.5121641159058,1.0,1.0,24.5746726989746,0.0,0.0,3.0,0.858286559581757,0.0,0.0,1.45966744422913,0.0,-0.442383587360382,0.0,25.5872116088867,0.0,-0.0672165527939796,0.0,3.35943198204041,3.0,0.0,16.5787372589111,5.99612665176392,1.0,0.291839957237244,1.99712836742401,0.288675129413605,15.6707019805908,8.18830871582031,2.0,0.0,3.0,2.18428802490234,0.866504967212677,11.8141860961914,1.0,10.7099618911743,-0.322464466094971,0.0,0.0,2.40214872360229,0.144337564706802,9.32054233551025,12.0,0.0,0.0,0.0,0.0,0.0,7.36962747573853,0.0,0.0,0.0,29.5544185638428,4.78556680679321 -InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,8.34714031219482,132.0,1.96376800537109,,4.0,5.04166650772095,0.0,,0.0,0.875,0.0,0.0,,0.0,1.0,0.0,,0.16666667163372,5.31624794006348,,0.0,0.0,2.38249540328979,,0.577350258827209,,15.8266744613647,0.512891709804535,0.0,2649.03002929688,0.475270658731461,,0.640454173088074,1.86685609817505,9.34814643859863,0.0,,0.16666667163372,0.656903982162476,,622.0,0.16666667163372,2.0,0.0,8.44567012786865,0.547409534454346,0.193447262048721,27.3234062194824,3.0,0.0,5.44218969345093,0.0,,0.614044845104218,1549.29528808594,0.0962250456213951,28.6604595184326,0.0,3.73289752006531,1786.0,,1.0,38.7670211791992,,2.50396299362183,1.20906007289886,,0.0,33.988826751709,1.62865054607391,1.29267776012421,0.0,0.0,1802.11047363281,35.0953903198242,0.0,4.50471115112305,0.730247676372528,6.0,,1.42517483234406,2282.83447265625,5.64385604858398,,6.24484920501709,3.0,1956.80554199219,,0.0,,2.0,1857.62939453125,0.466666668653488,0.0,,,0.0,0.25,0.0,,1.0,0.0,31.0,4.0,,0.0,,,39.439998626709,1.0,0.0,,,0.0,,0.0,0.0,,0.0,0.850448131561279,11.5209045410156,1.0,2.0,15.2958040237427,,,6.0,0.443552732467651,0.0,0.0,1.40460789203644,,-0.235689505934715,,18.0267333984375,,0.0590870305895805,0.0,2.38108277320862,4.0,0.0,11.8750476837158,3.77821469306946,,-0.121481396257877,2.52641367912292,0.16666667163372,11.4226684570312,5.55375480651855,,,,2.84829187393188,0.282117545604706,8.3823709487915,,6.86221694946289,0.134320378303528,,,3.06349778175354,0.136082768440247,6.8114652633667,5.0,0.0,0.0,,,0.0,5.10267877578735,,,,19.7530860900879,2.94622039794922 -InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,7.71349859237671,114.0,2.63830661773682,0.0,0.0,4.11033010482788,0.0,0.0,1.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.70796251296997,0.0,0.111111111938953,0.0,0.0,0.0,0.471404522657394,0.0,12.2741861343384,0.0,0.0,1059.06994628906,0.0360843911767006,1.0,0.113935373723507,0.62724781036377,7.26495885848999,2.0,0.0,0.0,0.133903786540031,0.0,461.0,0.0,0.0,0.0,5.42807340621948,0.0,0.0798326954245567,31.5311241149902,0.0,0.0,3.94584107398987,0.0,0.0,0.0962250456213951,1641.39990234375,0.0,31.8893566131592,0.0,2.73677349090576,1138.0,0.0,0.0,43.9694328308105,0.0,1.86054420471191,0.374227613210678,0.0,0.0,42.4994506835938,0.0,1.09915542602539,0.0,0.0,1923.25390625,37.6600074768066,0.0,0.811975300312042,0.714479506015778,12.0,0.0,0.465451836585999,2661.39819335938,5.45943164825439,0.0,1.12478840351105,0.0,2538.46484375,0.0,0.0,0.0,0.0,2149.54321289062,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,1.0,0.0,0.0,0.0,0.0,,4.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.930250704288483,9.22886180877686,0.0,1.0,12.3759098052979,0.0,0.0,0.0,0.479863971471786,0.0,0.0,0.0,0.0,-0.40420737862587,0.0,15.5267333984375,0.0,0.343611121177673,0.0,1.35191607475281,1.0,0.0,10.6690349578857,3.20671892166138,0.0,-0.302956193685532,1.26727521419525,0.0,9.43705081939697,4.80364608764648,1.0,0.0,0.0,1.64169728755951,0.27578341960907,8.02217483520508,1.0,6.30893564224243,0.202382758259773,0.0,0.0,1.8169618844986,0.0,6.36507511138916,8.0,0.0,0.0,0.0,0.0,0.0,5.01712369918823,0.0,0.0,0.0,16.84375,3.36748886108398 -InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,5.77777767181396,64.0,0.908465802669525,0.0,1.0,3.96000003814697,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.00414514541626,0.0,0.125,0.0,0.0,0.0,0.0,0.0,8.45307636260986,0.0,0.0,394.040008544922,0.0,0.0,0.0277777779847383,0.330037713050842,4.60164880752563,0.0,0.0,0.0,0.0263114888221025,0.0,186.0,0.0,1.0,0.0,3.02995920181274,0.0,0.0240562614053488,23.6216793060303,0.0,0.0,1.84429216384888,0.0,0.0,0.0,737.130737304688,0.0,16.9482917785645,0.0,1.14014768600464,336.0,0.0,0.0,22.0000343322754,0.0,0.666793763637543,0.0833333358168602,0.0,0.0,23.2123699188232,0.0,0.308752596378326,0.0,0.0,803.393310546875,19.3980274200439,0.0,0.995267927646637,0.190750971436501,6.0,0.0,0.107038088142872,1004.70336914062,4.80735492706299,0.0,1.19389832019806,0.0,920.323181152344,0.0,0.0,0.0,0.0,690.297912597656,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,1.0,0.0,0.0,0.0,0.0,49.6599998474121,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.901683270931244,4.25141477584839,1.0,2.0,9.17985534667969,0.0,0.0,2.0,0.319087892770767,0.0,0.0,0.0,0.0,-0.115065261721611,0.0,10.5520420074463,0.0,-0.0744911357760429,0.0,1.01474142074585,0.0,0.0,6.63022899627686,1.73148417472839,1.0,0.0461551249027252,0.527670443058014,0.0,5.7958869934082,2.31310272216797,0.0,0.0,0.0,0.615215361118317,0.117851130664349,4.14483785629272,1.0,2.45899152755737,0.00142530095763505,0.0,0.0,0.546553790569305,0.0,2.99296975135803,4.0,0.0,0.0,0.0,0.0,0.0,2.11055469512939,0.0,0.0,0.0,12.0714282989502,1.26173257827759 -InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,5.18559551239014,66.0,0.735593199729919,,0.0,3.59183669090271,0.0,,,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,2.40685200691223,,0.0,0.0,0.0,,0.0,,9.34147834777832,0.0,0.0,394.049987792969,0.0,,0.0240562614053488,0.670190572738647,4.66078186035156,0.0,,0.0,0.0653127580881119,,170.0,0.0,0.0,0.0,3.71904253959656,0.0,0.151864215731621,30.9199523925781,0.0,0.0,2.27131295204163,0.0,,0.0,851.107299804688,0.0,19.0664920806885,0.0,1.06239056587219,321.0,,0.0,28.6062393188477,,0.713097870349884,0.0680413842201233,,1.0,35.3469047546387,0.5,0.335849225521088,0.0,0.0,937.197570800781,19.508487701416,0.0,1.12924325466156,0.168016538023949,6.0,,0.184195280075073,1199.36389160156,4.80735492706299,,1.8685519695282,0.0,1064.66394042969,,0.0,,0.0,714.386352539062,0.5,0.0,,,0.0,0.0,0.0,,0.0,0.0,18.0,2.0,,0.0,,,35.8300018310547,3.0,0.0,,,0.5,,0.0,0.0,,1.0,0.942065834999084,1.65096366405487,0.0,1.0,6.4474196434021,,,0.0,0.263285994529724,0.0,0.0,0.0,,-0.211180791258812,,10.7151784896851,,0.164931923151016,0.0,1.24456429481506,0.0,,6.50290775299072,2.66405010223389,,-0.107838593423367,1.16583096981049,0.0,6.09064865112305,2.31010174751282,,,,0.832568526268005,0.402368932962418,4.54996919631958,,3.23732423782349,0.0185884088277817,,,0.961604595184326,0.0,2.67107915878296,3.0,,0.0,,,0.0,2.12895488739014,,,,12.0714282989502,1.23252642154694 -InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,5.32544374465942,90.0,1.42558884620667,0.0,1.0,3.26326751708984,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,3.92513632774353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.85009288787842,0.144337564706802,0.0,884.030029296875,0.0,0.0,0.120450302958488,0.481305956840515,5.98763275146484,1.0,0.0,0.288675129413605,0.174161031842232,0.0,271.0,0.0,0.0,0.0,4.52309703826904,0.16666667163372,0.0372678004205227,18.079963684082,1.0,0.0,2.61090803146362,0.0,0.0,0.0,1016.17602539062,0.0,19.9971122741699,0.0,1.80428862571716,539.0,0.0,0.0,25.077075958252,0.0,1.12569379806519,0.306186228990555,0.0,0.0,23.6618518829346,0.0,0.595653831958771,0.0,0.0,1175.66589355469,20.6618518829346,0.0,1.48600459098816,0.28460219502449,9.0,0.0,0.536210417747498,1441.07727050781,5.08746290206909,0.0,1.76976454257965,2.0,1378.85009765625,0.0,0.0,0.0,0.0,1154.00244140625,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,1.0,0.0,0.0,0.0,0.0,,4.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.689618349075317,7.41127014160156,0.0,0.0,11.4511032104492,0.0,0.0,1.0,0.181324198842049,2.0,0.0,0.0,0.0,-0.151614397764206,0.0,11.6649255752563,0.0,0.118533045053482,0.0,1.03025674819946,1.0,0.0,8.30966281890869,1.75726759433746,0.0,-0.0335477255284786,0.669819056987762,0.0,7.51555156707764,2.83969283103943,0.0,0.0,0.0,0.824690282344818,0.0833333358168602,5.46831512451172,0.0,3.72367429733276,-0.0346460863947868,0.0,0.0,0.910865664482117,0.0,4.745689868927,6.0,0.0,0.0,0.0,0.0,0.0,3.59728169441223,0.0,0.0,0.0,12.055401802063,2.31022477149963 -InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,8.22684288024902,82.0,1.09568989276886,0.0,4.0,4.26666688919067,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.25,0.0,11.9580812454224,0.0,0.0,1138.0400390625,0.0,0.0,0.0240562614053488,0.445908010005951,6.71203660964966,0.0,0.0,0.0,0.0518248938024044,0.0,220.0,0.0,2.0,0.0,4.28075504302979,0.0,0.0976826399564743,27.6216793060303,0.0,0.0,3.04065036773682,0.0,0.0,0.0,1147.6552734375,0.0,21.446569442749,0.0,2.05148530006409,585.0,0.0,0.0,27.2214088439941,0.0,1.33353197574615,0.0680413842201233,0.0,1.0,34.5335540771484,0.458566069602966,0.709822356700897,0.0,0.0,1290.78405761719,34.8369598388672,0.0,5.12924671173096,0.34363466501236,4.0,0.0,0.155437618494034,1707.10131835938,5.16992521286011,0.0,3.5051908493042,1.0,1881.43640136719,0.0,0.0,0.0,0.0,1727.98400878906,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,3.0,0.0,0.0,0.0,0.0,29.5400009155273,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.795882046222687,5.81049728393555,1.0,1.0,10.6467142105103,0.0,0.0,5.0,0.426489025354385,0.0,0.0,0.0,0.0,-0.25822725892067,0.0,13.5436058044434,0.0,0.0738404244184494,0.0,0.885265052318573,0.0,0.0,8.65059566497803,2.42945027351379,1.0,-0.0806569904088974,1.05579257011414,0.0,6.84548091888428,4.09444189071655,1.0,0.0,0.0,1.60421061515808,0.275708943605423,5.72040605545044,1.0,6.00496006011963,0.0490607656538486,0.0,0.0,1.97361660003662,0.0,4.39829254150391,3.0,0.0,0.0,0.0,0.0,0.0,3.44876575469971,0.0,0.0,0.0,16.0555553436279,2.08665728569031 -InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,5.77777767181396,64.0,0.818795144557953,0.0,1.0,3.96000003814697,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.0,0.0,0.0,0.0,0.142857149243355,0.0,8.31918334960938,0.0,0.0,602.039978027344,0.0,0.0,0.0240562614053488,0.316794484853745,4.39743566513062,0.0,0.0,0.0,0.0344681032001972,0.0,182.0,0.0,0.0,0.0,2.81415867805481,0.0,0.0196418557316065,16.268913269043,0.0,0.25,1.58411419391632,0.0,0.0,0.0,703.625732421875,0.0,15.4948320388794,0.0,1.07918167114258,328.0,0.0,0.0,20.712760925293,0.0,0.628866016864777,0.0680413842201233,0.0,0.0,19.2144832611084,0.111111111938953,0.280694365501404,0.0,0.0,769.311462402344,16.8548202514648,0.0,2.00593781471252,0.139237225055695,6.0,0.0,0.164266422390938,978.442321777344,4.80735492706299,0.0,2.05947661399841,0.0,908.439636230469,0.0,0.0,0.0,0.0,700.105895996094,0.444444447755814,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,67.8399963378906,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.781320512294769,2.33481526374817,1.0,1.0,7.18844223022461,0.0,0.0,3.0,0.29498416185379,0.0,0.0,0.0,0.0,-0.144952550530434,0.0,10.5520420074463,0.0,-0.0213297419250011,0.0,1.01474142074585,0.0,0.0,6.63022899627686,1.60537827014923,0.0,0.0125794867053628,0.435097366571426,0.0,5.83466577529907,2.43320798873901,1.0,0.0,0.0,0.557734251022339,0.117851130664349,3.91976571083069,0.0,2.93088245391846,-0.0158577356487513,0.0,0.0,0.544049918651581,0.0,3.25076985359192,3.0,0.0,0.0,0.0,0.0,0.0,2.28936100006104,0.0,0.0,0.0,12.0714282989502,1.36763274669647 -InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,1.85185182094574,30.0,0.0,0.0,0.0,2.66666674613953,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,0.0,5.12324857711792,0.0,0.0,58.0400009155273,0.0,0.0,0.0,1.57687592506409,2.31162428855896,0.0,0.0,0.0,0.0,0.0,29.0,0.321428567171097,0.0,0.0,2.89884972572327,0.0,0.162194401025772,23.9744453430176,0.0,0.0,0.698866784572601,0.0,0.0,0.0,305.804504394531,0.0586845614016056,10.5676584243774,0.0,0.0,42.0,0.0,0.0,25.9583568572998,0.0,0.0,0.0,0.0,0.0,18.392126083374,0.0,0.0,0.0,0.0,312.799285888672,0.0,0.0,0.0,0.0,0.0,0.0,0.0,369.142578125,3.80735492706299,0.0,0.5,1.0,178.629241943359,0.0,0.0,0.0,1.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,1.0,0.0,0.0,0.0,0.0,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.649647891521454,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.310190379619598,0.0,0.0,0.0,0.0,-0.100523799657822,0.0,6.07735013961792,0.0,-0.135374665260315,0.0,1.65470051765442,0.0,0.0,2.94337558746338,2.5980761051178,2.0,0.0808032751083374,0.909124553203583,0.288675129413605,3.52072596549988,0.577350258827209,0.0,0.0,0.0,0.274969905614853,0.866025388240814,1.73205077648163,1.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0 -InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,8.44444465637207,94.0,1.08687102794647,0.0,2.0,5.37890625,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,0.0,1.0,1.5,0.0,13.4294443130493,0.0,0.0,776.080017089844,0.0,0.0,0.0240562614053488,0.666405558586121,7.35693740844727,0.0,0.0,0.0,0.0665826052427292,0.0,300.0,0.0186432246118784,1.0,0.0,4.93237924575806,0.0,0.0642559081315994,51.8865509033203,0.0,0.0,3.21914744377136,0.0,0.0,0.0,1112.42858886719,0.0,36.5924949645996,0.0,2.32110929489136,818.0,0.0,0.0,47.470386505127,0.0,1.30274033546448,0.0680413842201233,0.0,0.0,53.6107788085938,0.16666667163372,0.725354433059692,0.0,0.0,1244.20227050781,64.8224487304688,0.0,2.46101760864258,0.328407287597656,6.0,0.0,0.175366476178169,1640.80187988281,5.32192802429199,0.0,1.21331775188446,0.0,1699.55114746094,0.0,0.0,0.0,0.0,1523.41186523438,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,29.0,2.0,0.0,0.0,0.0,0.0,54.5699996948242,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.816726863384247,3.54556488990784,1.0,1.0,8.86721420288086,0.0,0.0,4.0,0.617927670478821,0.0,0.0,0.0,0.0,-0.570042788982391,0.0,15.1733617782593,0.0,0.51184868812561,0.0,1.75390350818634,0.0,0.0,9.45283699035645,3.14252614974976,3.0,-0.223836541175842,1.1301417350769,0.176776692271233,8.24247455596924,5.32646226882935,3.0,0.0,0.0,1.66108536720276,0.164266422390938,6.08982610702515,1.0,6.23861980438232,-0.117841273546219,0.0,0.0,1.78663325309753,0.0,5.15679597854614,3.0,0.0,0.0,0.0,0.0,0.0,3.31582164764404,0.0,0.0,0.0,18.0499992370605,2.15991997718811 -InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,9.27392292022705,126.0,1.57993817329407,0.0,2.0,5.7362961769104,0.0,0.0,1.0,0.857142865657806,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.50270652770996,0.0,1.42381393909454,0.0,0.0,0.0,1.35477125644684,0.0,15.1983518600464,0.0,0.0,1609.13000488281,0.20412415266037,0.0,0.299893498420715,1.09137368202209,9.28671550750732,3.0,0.0,0.0,0.434162110090256,0.0,518.0,0.0373144708573818,0.0,0.0,7.57227277755737,0.0,0.267869472503662,43.7022590637207,0.0,0.0,5.91994714736938,0.0,0.0,0.117851130664349,1864.58984375,0.015233569778502,41.7238388061523,0.0,4.81633806228638,1591.0,0.0,0.0,55.8752975463867,0.0,2.80532360076904,0.19500832259655,0.0,0.0,62.2293128967285,0.325904011726379,1.55746257305145,0.0,0.0,2163.24560546875,65.7801742553711,0.0,0.757219970226288,0.721895456314087,0.0,0.0,0.473958820104599,3032.296875,5.64385604858398,0.0,4.031494140625,3.0,2828.87841796875,0.0,0.0,0.0,0.0,2781.0859375,0.461538463830948,0.0,0.0,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,37.0,3.0,0.0,0.0,0.0,0.0,,0.0,3.63872194290161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.76724374294281,1.0,1.0,3.0,3.46139478683472,0.0,0.0,3.0,0.996331989765167,0.0,0.0,0.0,0.0,-0.759518623352051,0.0,18.6125202178955,0.0,0.681259274482727,0.0,2.52571153640747,4.0,0.0,11.7623872756958,4.35770654678345,0.0,-0.659790098667145,2.41969585418701,0.20412415266037,11.072940826416,7.58908128738403,2.0,0.0,0.0,3.93861365318298,0.428855359554291,8.27371883392334,3.0,9.63293838500977,0.261423617601395,0.0,0.0,4.16813993453979,0.0833333358168602,7.06861877441406,0.0,0.0,0.0,0.0,0.0,0.0,4.60740518569946,0.0,0.0,1.0,21.3017749786377,3.05520129203796 -InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,9.90397834777832,96.0,1.16413712501526,0.0,2.0,7.19999980926514,0.0,0.0,2.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.09290552139282,0.0,1.19526600837708,0.0,0.0,0.0,0.79527074098587,0.0,11.599401473999,0.0,0.0,1101.06994628906,0.0,0.0,0.0320750139653683,0.497386634349823,6.29461050033569,0.0,0.0,0.0,0.0226804614067078,0.0,352.0,0.0,1.0,0.0,4.42033433914185,0.0,0.0387847423553467,25.592321395874,0.0,0.333333343267441,2.75942301750183,0.0,0.0,0.0,1079.50805664062,0.0,23.4911079406738,0.0,1.68989014625549,1000.0,0.0,0.0,31.5937900543213,0.0,1.01620769500732,0.102062076330185,0.0,0.0,31.8435859680176,0.0,0.507524609565735,0.0,0.0,1191.82666015625,30.926685333252,0.0,1.11061310768127,0.283667802810669,5.0,0.0,0.0721687823534012,1499.11328125,5.39231729507446,0.0,1.36540818214417,4.0,1488.15100097656,0.0,0.0,0.0,0.0,1375.42578125,0.454545468091965,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,1.0,0.0,0.0,0.0,0.0,122.209999084473,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.675000905990601,7.43776512145996,3.0,3.0,10.9513111114502,0.0,0.0,0.0,0.692877769470215,0.0,0.0,0.0,0.0,-0.33358496427536,0.0,15.8280630111694,0.0,-0.0141092110425234,0.0,1.48614585399628,2.0,0.0,9.93475914001465,2.76513528823853,0.0,0.10906533151865,0.782690763473511,0.0,8.70516872406006,3.41562271118164,1.0,0.0,0.0,0.855425953865051,0.284517794847488,6.29864454269409,2.0,4.54822540283203,-0.299483686685562,0.0,0.0,0.858027040958405,0.0,4.43089580535889,5.0,0.0,0.0,0.0,0.0,0.0,3.27975034713745,0.0,0.0,0.0,19.0476188659668,1.8135826587677 -InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,8.59171581268311,50.0,0.384779691696167,0.0,5.0,9.91735553741455,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.471404522657394,0.0,8.95394420623779,0.0,0.0,1000.03002929688,0.0,0.0,0.0,0.349240839481354,5.03823041915894,0.0,0.0,0.0,0.0,0.0,182.0,0.0,0.0,0.0,3.4214403629303,0.0,0.0,15.3234071731567,0.0,0.0,1.61673283576965,0.0,0.0,0.0,510.162658691406,0.0,13.6604595184326,0.0,0.847333788871765,324.0,0.0,0.0,15.3246440887451,0.0,0.577868759632111,0.0,0.0,0.0,13.5452136993408,0.425695031881332,0.225805878639221,0.0,0.0,501.488952636719,11.3283681869507,0.0,3.80270791053772,0.142307013273239,0.0,0.0,0.0,517.834533691406,4.70043992996216,0.0,1.94416129589081,4.0,447.406524658203,0.0,0.0,0.0,0.0,406.681976318359,0.5,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,11.0,3.0,0.0,0.0,0.0,0.0,38.689998626709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.658377349376678,3.56403374671936,0.0,0.0,3.01468515396118,0.0,0.0,6.0,0.433716803789139,0.0,0.0,0.0,0.0,-0.189228624105453,0.0,10.1044483184814,0.0,-0.18301248550415,0.0,0.696923434734344,2.0,0.0,6.16390228271484,0.696923434734344,0.0,0.262769639492035,0.260428100824356,0.0,4.92570400238037,0.573192954063416,2.0,0.0,0.0,0.207299575209618,0.0,2.78729295730591,0.0,0.807677507400513,-0.0901397466659546,0.0,0.0,0.267751753330231,0.0,1.68176472187042,0.0,0.0,0.0,0.0,0.0,0.0,1.27966940402985,0.0,0.0,0.0,13.0,0.574053943157196 -InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,17.6399993896484,266.0,4.48212814331055,0.0,5.0,11.2753019332886,0.0,0.0,6.0,0.583333313465118,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.117851130664349,10.5487842559814,0.0,3.47503423690796,0.0,9.7392635345459,0.0,5.69205045700073,0.0,29.2009086608887,0.269225835800171,0.0,8786.1396484375,0.116153903305531,0.0,0.216755107045174,2.96679353713989,17.0175914764404,0.0,0.0,0.20412415266037,0.337295293807983,0.0,1539.0,0.260422736406326,0.0,0.0,14.4987983703613,0.492799282073975,0.368632912635803,60.4280853271484,3.0,0.0,9.67719078063965,0.0,0.0,0.246399641036987,3426.56909179688,0.0364788621664047,59.1438407897949,0.0,7.09108352661133,9479.0,0.0,0.0,91.0571899414062,0.0,4.05721950531006,0.515291273593903,0.0,0.0,99.3896560668945,1.04443967342377,2.88252711296082,0.0,0.0,4018.89721679688,117.581680297852,0.0,10.0068845748901,1.51149070262909,10.0,0.0,0.922935426235199,5601.2978515625,6.64385604858398,0.0,9.04870414733887,16.0,6115.05078125,0.0,0.0,0.0,3.68286108970642,6469.96630859375,0.368421047925949,1.0,0.0,0.0,1.26253235340118,1.42467141151428,0.0,0.0,4.0,0.0,85.0,5.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.852301120758057,20.6013145446777,2.0,2.0,26.9369201660156,0.0,0.0,5.0,1.57714867591858,0.0,0.0,10.2827682495117,0.0,-0.595368981361389,0.0,37.0703392028809,0.0,-0.0931890979409218,0.0,6.00155115127563,10.0,0.0,23.2954025268555,10.4166202545166,0.0,-0.405393540859222,4.62308788299561,0.609789371490479,23.3534145355225,19.2524585723877,5.0,0.0,0.0,6.98407697677612,1.11297833919525,17.3066139221191,2.0,24.3240127563477,0.444290906190872,0.0,0.0,7.70030403137207,0.131445854902267,15.0360908508301,0.0,0.0,0.0,0.0,0.0,0.0,9.16255855560303,0.0,0.0,0.0,42.7376289367676,7.75274085998535 -InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,14.0741357803345,168.0,2.93324780464172,0.0,11.0,9.43638515472412,0.0,0.0,0.0,0.909090936183929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.34417724609375,0.0,0.0,0.0,2.19392013549805,0.0,0.534522473812103,0.0,23.7349700927734,0.0,0.0,6447.02978515625,0.0,0.0,0.0411405190825462,2.27511954307556,13.931923866272,0.0,0.0,0.0,0.1397545337677,0.0,1118.0,0.102062076330185,4.0,0.0,12.0156393051147,0.0,0.201282918453217,36.3234062194824,4.0,0.0,8.08390712738037,0.0,0.0,0.0,2360.58813476562,0.0,36.6604614257812,0.0,5.55687665939331,4371.0,0.0,0.0,52.763298034668,0.0,3.8485734462738,0.0959625989198685,0.0,0.0,55.3209190368652,3.91190552711487,2.95050573348999,0.0,0.0,2677.45654296875,52.988826751709,0.0,14.1907005310059,1.50791144371033,2.0,0.0,0.358312129974365,3676.16918945312,6.08746290206909,0.0,14.5930967330933,11.0,3893.51318359375,0.0,0.0,0.0,1.58651328086853,3534.02685546875,0.476190477609634,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,52.0,9.0,0.0,0.0,0.0,0.0,,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.889729261398315,13.1348848342896,1.0,1.0,17.738374710083,0.0,0.0,9.0,0.380819082260132,0.0,0.0,2.88299560546875,0.0,-0.197958528995514,0.0,25.4658908843994,0.0,0.0370870716869831,0.0,3.30622220039368,3.0,0.0,15.9310474395752,5.73563528060913,0.0,-0.0235387235879898,3.52833533287048,0.176776692271233,15.1101484298706,8.45338439941406,2.0,0.0,0.0,4.37460660934448,0.480936348438263,10.9834671020508,1.0,12.3072719573975,-0.0683582946658134,0.0,0.0,5.23498916625977,0.0,8.41244316101074,0.0,0.0,0.0,0.0,0.0,0.0,6.65273094177246,0.0,0.0,0.0,30.225305557251,5.04190731048584 -InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,6.96320009231567,86.0,1.14079391956329,1.0,2.0,4.56599283218384,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.5185022354126,0.0,0.0,1215.08996582031,0.0372678004205227,0.0,0.0789888054132462,1.45091605186462,8.92898559570312,2.0,0.0,0.0,0.113878808915615,0.0,250.0,0.111803397536278,0.0,0.0,7.27747678756714,0.0,0.116793312132359,40.8942909240723,0.0,0.0,5.00952100753784,0.0,0.0,0.0962250456213951,1016.08941650391,0.0,35.3296318054199,0.0,3.93330073356628,630.0,0.0,0.0,47.9356880187988,0.0,1.57692515850067,0.219821989536285,0.0,1.0,45.9042587280273,0.916486442089081,1.187131524086,0.0,0.0,1142.7392578125,47.194896697998,0.0,1.89148318767548,0.712540686130524,0.0,0.0,0.308012455701828,1536.21667480469,5.16992521286011,0.0,3.10068774223328,1.0,1395.36010742188,0.0,0.0,0.0,0.0,1302.24670410156,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,24.0,4.0,0.0,0.0,0.0,0.0,,0.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.635661542415619,0.25,0.0,0.0,1.08738040924072,0.0,0.0,6.0,0.615638494491577,0.0,0.0,0.0,0.0,-0.57784241437912,0.0,13.7591485977173,0.0,0.52204954624176,0.0,1.83601915836334,3.0,0.0,8.41483306884766,3.13563370704651,1.0,-0.417665988206863,2.24634003639221,0.176776692271233,7.73736953735352,5.30066108703613,3.0,0.0,0.0,3.47556567192078,0.232307806611061,5.3864049911499,0.0,5.20717239379883,0.249384582042694,0.0,0.0,2.82057118415833,0.0,4.74306106567383,0.0,0.0,0.0,0.0,0.0,0.0,2.50629878044128,0.0,0.0,0.0,16.0555553436279,1.75903356075287 -InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,2.80276823043823,58.0,0.765811145305634,0.0,0.0,1.20982992649078,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.25,0.0,0.0,0.0,1.0,0.0,5.53414583206177,0.0,0.0,146.029998779297,0.0255155190825462,0.0,0.0780738964676857,0.227670907974243,3.1438467502594,0.0,0.0,0.0,0.0816021412611008,0.0,96.0,0.0,2.0,0.0,2.22256088256836,0.0,0.0448895953595638,13.3234071731567,0.0,0.0,1.5522872209549,0.0,0.0,0.0785674229264259,507.647247314453,0.0,13.3283681869507,0.0,1.03326463699341,137.0,0.0,0.0,19.8773059844971,0.0,0.586029410362244,0.351579278707504,0.0,0.0,17.6567363739014,0.0,0.228284925222397,0.0,0.0,595.029357910156,11.7670211791992,0.0,0.0,0.108071573078632,4.0,0.0,0.514865815639496,825.007080078125,4.45943164825439,0.0,0.0,0.0,642.815307617188,0.0,0.0,0.0,0.0,315.547729492188,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.643442690372467,3.96540641784668,2.0,2.0,6.87156677246094,0.0,0.0,0.0,0.382737040519714,0.0,0.0,0.0,0.0,-0.252007007598877,0.0,7.84493494033813,0.0,0.191299796104431,0.0,0.743570029735565,0.0,0.0,5.2876935005188,1.8843150138855,0.0,-0.194822862744331,0.488132447004318,0.0,4.80243635177612,3.18820071220398,1.0,0.0,0.0,0.624801576137543,0.248005643486977,4.08023166656494,2.0,3.99656224250793,0.0642627403140068,0.0,0.0,0.562811374664307,0.0,3.53726053237915,4.0,0.0,0.0,0.0,0.0,0.0,2.50978708267212,0.0,0.0,0.0,7.63888883590698,1.24911320209503 -InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,5.55765581130981,80.0,1.12504601478577,0.0,0.0,3.49519896507263,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.72966551780701,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.3129959106445,0.0,0.0,436.070007324219,0.0,0.0,0.0486111119389534,0.611441671848297,5.80551862716675,3.0,0.0,0.0,0.100482150912285,0.0,217.0,0.0,0.0,0.0,4.37234592437744,0.0,0.0422577112913132,40.5782127380371,0.0,0.0,2.69405269622803,0.0,0.0,0.0,1116.095703125,0.0,24.1846942901611,0.0,1.92209410667419,449.0,0.0,0.0,38.804874420166,0.0,1.02991676330566,0.151374712586403,0.0,0.0,36.648365020752,0.0,0.569130718708038,0.0,0.0,1263.1806640625,39.5762329101562,0.0,0.0,0.248787298798561,6.0,0.0,0.326454192399979,1647.45532226562,5.0,0.0,0.0,0.0,1500.234375,0.0,0.0,0.0,0.0,1157.67102050781,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,,2.0,2.67269611358643,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.915148198604584,3.96540641784668,0.0,1.0,5.8085036277771,0.0,0.0,0.0,0.352271318435669,0.0,0.0,0.0,0.0,-0.323868244886398,0.0,11.5436058044434,0.0,0.332010716199875,0.0,1.18384337425232,2.0,0.0,7.64786720275879,2.01881408691406,3.0,-0.30659219622612,0.887323915958405,0.0,7.0409984588623,3.29462933540344,0.0,0.0,0.0,1.20024490356445,0.117851130664349,5.20134401321411,0.0,3.93014931678772,0.130845993757248,0.0,0.0,1.1396152973175,0.0,4.47745370864868,4.0,0.0,0.0,0.0,0.0,0.0,3.09911632537842,0.0,0.0,0.0,12.4567470550537,1.99278771877289 -InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,6.84000015258789,102.0,1.45804238319397,0.0,2.0,4.4963264465332,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.10257887840271,0.0,0.0,0.0,1.4622209072113,0.0,0.0,0.0,12.9066362380981,0.0,0.0,1469.05004882812,0.0559016987681389,0.0,0.0557286292314529,1.86937499046326,7.12531471252441,2.0,0.0,0.0,0.0798094049096107,0.0,305.0,0.288675129413605,1.0,0.0,6.49678754806519,0.0,0.236668154597282,29.5671863555908,0.0,0.0,3.51350402832031,0.0,0.0,0.144337564706802,1432.96850585938,0.0645497217774391,24.4747428894043,0.0,2.16137981414795,802.0,0.0,1.0,36.1185607910156,0.0,1.42522156238556,0.16666667163372,0.0,1.0,33.6162338256836,1.5,0.809523463249207,0.0,0.0,1642.67883300781,30.6650543212891,0.0,3.64256978034973,0.42760244011879,7.0,0.0,0.249296993017197,2243.39282226562,5.32192802429199,0.0,3.04879641532898,1.0,2070.63891601562,0.0,0.0,0.0,3.0,1962.33654785156,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,27.0,3.0,0.0,0.0,0.0,0.0,,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.869398713111877,6.50133085250854,0.0,1.0,10.6328945159912,0.0,0.0,3.0,0.260076344013214,0.0,0.0,1.47584855556488,0.0,-0.143491640686989,0.0,14.7507123947144,0.0,-0.0145787950605154,0.0,2.32824087142944,1.0,0.0,9.3760290145874,3.81979632377625,1.0,0.0407898910343647,1.84209561347961,0.288675129413605,9.22469139099121,4.62952470779419,0.0,0.0,0.0,1.96670854091644,0.636082768440247,6.75450992584229,0.0,6.47435474395752,-0.0060630259104073,0.0,0.0,2.29895520210266,0.16666667163372,4.782310962677,4.0,0.0,0.0,0.0,0.0,0.0,3.61370658874512,0.0,0.0,0.0,16.3718814849854,2.35476040840149 -InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.18559551239014,66.0,0.544369041919708,0.0,0.0,3.27272725105286,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.61053943634033,0.0,0.0,0.0,0.0,0.0,0.5,0.0,8.95737648010254,0.0,0.0,659.030029296875,0.0,0.0,0.020833333954215,0.5357546210289,4.45737600326538,0.0,0.0,0.0,0.0710051730275154,0.0,155.0,0.0,3.0,0.0,3.31319856643677,0.0,0.101631566882133,15.9089260101318,0.0,0.0,2.15657901763916,0.0,0.0,0.0,754.083374023438,0.0,15.3286466598511,0.0,1.25079143047333,304.0,0.0,0.0,21.5455856323242,0.0,0.765044212341309,0.0555555559694767,0.0,0.0,21.1587371826172,1.17598414421082,0.35068091750145,0.0,0.0,836.395935058594,16.9928302764893,0.0,2.52730369567871,0.106692261993885,3.0,0.0,0.205950379371643,1108.66821289062,4.80735492706299,0.0,6.95548009872437,0.0,1050.65808105469,0.0,0.0,0.0,0.0,751.185119628906,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,4.0,0.0,0.0,0.0,0.0,41.8199996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.888858377933502,0.5,0.0,1.0,5.33041000366211,0.0,0.0,3.0,0.281643688678741,0.0,0.0,0.0,0.0,-0.262195020914078,0.0,10.7151784896851,0.0,0.203986078500748,0.0,1.1721693277359,0.0,0.0,6.54091262817383,2.35258316993713,0.0,-0.0866204723715782,0.984261572360992,0.0,5.92217874526978,3.14557766914368,1.0,0.0,0.0,1.09240770339966,0.232307806611061,4.52245235443115,0.0,4.39773416519165,-0.00804044865071774,0.0,0.0,1.30468988418579,0.0,3.13601088523865,2.0,0.0,0.0,0.0,0.0,0.0,2.29663586616516,0.0,0.0,0.0,12.0714282989502,1.4146283864975 -InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,12.2963762283325,150.0,3.02065110206604,0.0,0.0,7.25925922393799,0.0,,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,9.47431087493896,0.0,0.0,0.0,0.0,0.0,0.534522473812103,,17.54345703125,0.0,0.0,2046.05004882812,0.0,0.0,0.087630569934845,1.041219830513,10.0389051437378,0.0,0.0,0.0,0.088006854057312,,768.0,0.0,2.0,0.0,7.64330530166626,0.0,0.144641861319542,40.3961486816406,2.0,0.0,4.89270734786987,0.0,,0.0,1948.3681640625,0.0,35.7783813476562,0.0,3.31338143348694,2659.0,0.0,0.0,50.5008659362793,,2.07508087158203,0.268728733062744,,0.0,53.2761383056641,0.5,1.06729102134705,0.0,0.0,2230.51098632812,52.4316711425781,0.0,3.71375250816345,0.698325932025909,16.0,,0.310652732849121,2973.07421875,5.90689039230347,0.0,4.50565052032471,1.0,3051.01879882812,0.0,1.0,0.0,0.0,2863.61865234375,0.5,0.0,0.0,,0.0,0.200000002980232,0.0,,0.0,0.0,45.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,5.0,0.0,,,0.0,,0.0,1.0,0.0,0.0,0.678967833518982,17.0665702819824,1.0,1.0,26.4306735992432,0.0,0.0,2.0,0.534061372280121,0.0,0.0,0.0,,-0.245716109871864,0.0,21.5098609924316,0.0,-0.0447267293930054,0.0,1.87707018852234,3.0,0.0,14.4735651016235,3.93352317810059,1.0,0.105105876922607,1.71170926094055,0.0,12.7550821304321,6.58551979064941,2.0,0.0,0.0,2.17175650596619,0.328567415475845,10.1120710372925,1.0,8.28720951080322,-0.152193948626518,0.0,0.0,2.24169683456421,0.0,8.53294658660889,13.0,0.0,0.0,0.0,0.0,0.0,6.44185304641724,,0.0,0.0,24.638671875,3.89177227020264 -InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,2.34375,28.0,0.0,0.0,2.0,6.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,1.0,0.0,0.0,4.52193832397461,0.0,0.0,102.050003051758,0.0,0.0,0.0,0.323007196187973,2.65066123008728,0.0,0.0,0.0,0.0,0.0,38.0,0.0387492142617702,0.0,0.0,1.90004992485046,0.0,0.0,22.6865749359131,0.0,0.0,0.817658960819244,0.0,0.0,0.0,142.643493652344,0.0,16.836332321167,0.0,0.495680689811707,46.0,0.0,0.0,14.8502597808838,0.0,0.0,0.0,0.0,0.0,11.6083335876465,0.0,0.0,0.0,0.0,135.089889526367,11.7959566116333,0.0,0.0,0.0,0.0,0.0,0.0,132.577819824219,3.80735492706299,0.0,0.0,0.0,78.4991912841797,0.0,0.0,0.0,0.0,42.5492057800293,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,67.3399963378906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.597514271736145,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.31146028637886,0.0,0.0,0.0,0.0,-0.142596647143364,0.0,5.91421365737915,0.0,0.0410176515579224,0.0,1.56066012382507,0.0,0.0,3.06066012382507,0.75,1.0,-0.136529713869095,0.189651370048523,0.353553384542465,3.31066012382507,1.0,0.0,0.0,0.0,0.242444276809692,0.0,1.0,1.0,0.25,0.0823785588145256,0.0,0.0,0.0310684889554977,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0 -InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,8.22684288024902,82.0,1.14501130580902,1.0,3.0,5.68047332763672,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.0,0.0,0.0,14.2630929946899,0.0,0.0,1063.06005859375,0.0,0.0,0.0277777779847383,2.46305584907532,11.3133029937744,0.0,0.0,0.0,0.0453609228134155,0.0,293.0,0.335410207509995,0.0,0.0,10.6986331939697,0.0,0.0,43.5826110839844,0.0,0.0,8.20161628723145,0.0,0.0,0.0,1331.44104003906,0.0,40.3139381408691,0.0,6.32731533050537,666.0,0.0,0.0,50.8699684143066,0.0,4.08583784103394,0.0833333358168602,0.0,0.0,44.6661911010742,0.327308803796768,1.85509049892426,0.0,0.0,1455.31396484375,42.0873527526855,0.0,4.34633207321167,1.38113188743591,6.0,0.0,0.117851130664349,1818.92041015625,5.16992521286011,0.0,1.13695240020752,1.0,1769.24841308594,0.0,0.0,0.0,0.0,1576.5751953125,0.454545468091965,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,23.0,3.0,0.0,0.0,0.0,0.0,110.959999084473,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.802345514297485,5.62605857849121,0.0,0.0,5.48213529586792,0.0,0.0,4.0,0.288092643022537,0.0,0.0,0.0,0.0,-0.224306300282478,0.0,13.4328746795654,0.0,0.170600742101669,0.0,1.33502495288849,0.0,0.0,8.63147068023682,2.23138046264648,0.0,-0.111669637262821,3.61812400817871,0.176776692271233,7.16333723068237,3.50030946731567,2.0,0.0,0.0,5.33788919448853,0.0,5.31258821487427,0.0,3.84435725212097,-0.0166504085063934,0.0,0.0,5.1699104309082,0.0,4.07701110839844,4.0,0.0,0.0,0.0,0.0,0.0,2.94942378997803,0.0,0.0,2.0,16.0555553436279,1.71968936920166 -InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,4.0,42.0,0.0,0.0,2.0,9.14285755157471,0.0,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.58640933036804,0.0,0.0,1.0,0.0,0.0,5.24350690841675,0.0,0.0,199.070007324219,0.0,0.0,0.0,0.387556940317154,2.83726859092712,1.0,0.0,0.0,0.0,0.0,87.0,0.0387492142617702,0.0,0.0,2.0553297996521,0.0,0.0,19.8827476501465,0.0,0.0,0.753125965595245,0.0,0.0,0.0,209.307205200195,0.0,18.8811492919922,0.0,0.4094018638134,139.0,0.0,0.0,18.9319267272949,0.0,0.181055873632431,0.0,0.0,0.0,11.3461694717407,0.0,0.0934911370277405,0.0,0.0,211.195068359375,9.23929977416992,0.0,0.0,0.0,0.0,0.0,0.0,228.426651000977,4.32192802429199,0.0,0.0,0.0,156.099716186523,0.0,0.0,0.0,0.0,121.159225463867,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,116.669998168945,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.726770997047424,0.5,1.0,1.0,1.15470051765442,0.0,0.0,1.0,0.56227970123291,0.0,0.0,0.0,0.0,-0.267307162284851,0.0,8.19867038726807,0.0,-0.163007602095604,0.0,1.96890842914581,0.0,0.0,4.41650199890137,1.03867518901825,0.0,0.321017652750015,0.166378632187843,0.353553384542465,4.84673547744751,0.984454214572906,0.0,0.0,0.0,0.137022063136101,0.0,1.70825111865997,2.0,0.585025012493134,-0.0554516762495041,0.0,0.0,0.0764297321438789,0.0,1.04064047336578,0.0,0.0,0.0,0.0,0.0,0.0,0.510310351848602,0.0,0.0,0.0,10.0,0.61237245798111 -InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,3.3950617313385,60.0,0.382482409477234,0.0,0.0,2.49307489395142,0.0,0.0,2.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.200000002980232,0.0,1.65096366405487,0.0,0.0,0.0,7.62647819519043,0.0,0.0,544.02001953125,0.0,0.0,0.0240562614053488,1.46125411987305,3.93524742126465,0.0,0.0,0.0,0.0335447043180466,0.0,98.0,0.25,1.0,0.0,3.95145201683044,0.0,0.23514024913311,13.5489377975464,0.0,0.0,1.78814971446991,0.0,0.0,0.0,678.994995117188,0.0721687823534012,12.6641836166382,0.0,1.12474882602692,183.0,0.0,1.0,19.3283672332764,0.0,0.644570469856262,0.0680413842201233,0.0,0.0,17.6604595184326,1.5,0.211075142025948,0.0,0.0,764.336791992188,14.9925518035889,0.0,2.29892826080322,0.105498775839806,5.0,0.0,0.170103460550308,1050.95739746094,4.58496236801147,0.0,3.12012577056885,0.0,893.610046386719,0.0,0.0,0.0,3.0,614.150024414062,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,16.0,3.0,0.0,0.0,0.0,0.0,40.4599990844727,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.744211971759796,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,3.0,0.108915656805038,0.0,0.0,1.04004192352295,0.0,-0.0361627265810966,0.0,9.35337162017822,0.0,-0.00136778992600739,0.0,2.00825381278992,0.0,0.0,5.40970230102539,2.55712699890137,0.0,0.0017636037664488,1.32165634632111,0.288675129413605,5.86802673339844,3.83925700187683,0.0,0.0,0.0,1.55267477035522,0.436886727809906,3.57036972045898,0.0,5.20578670501709,-0.0529336780309677,0.0,0.0,1.56887185573578,0.117851130664349,2.73935198783875,3.0,0.0,0.0,0.0,0.0,0.0,2.07811546325684,0.0,0.0,0.0,10.0833330154419,0.709433674812317 -InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,3.59999990463257,52.0,0.307529658079147,0.0,0.0,2.21453285217285,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.65096366405487,0.0,0.5,0.0,0.0,0.0,0.0,0.0,5.65046167373657,0.0,0.0,214.050003051758,0.0,0.0,0.0240562614053488,0.281375914812088,2.90413928031921,0.0,0.0,0.0,0.0385360643267632,0.0,89.0,0.0,0.0,0.200000002980232,2.07536292076111,0.0,0.0322748608887196,13.6289024353027,0.0,0.0,1.25118947029114,0.0,0.0,0.0,481.759552001953,0.0,12.6054878234863,0.577350258827209,0.718813240528107,148.0,0.0,0.0,17.4357643127441,0.0,0.427555739879608,0.0680413842201233,0.0,0.0,16.6854667663574,0.0,0.120613142848015,0.0,0.0,535.915954589844,13.2938442230225,0.0,0.0,0.0325636155903339,6.0,0.0,0.175366476178169,692.737670898438,4.45943164825439,0.0,0.0,0.0,587.988159179688,0.0,0.0,0.0,0.0,319.478485107422,0.400000005960464,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,0.0,0.0,86.1800003051758,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.524660468101501,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0961242616176605,0.0,0.0,0.0,0.0,0.00465727504342794,0.0,8.43072128295898,0.0,-0.0179443098604679,0.0,0.993793487548828,0.0,0.0,5.10906076431274,1.85140001773834,0.0,-0.0474402830004692,0.43682649731636,0.0,4.80337953567505,2.5294976234436,0.0,0.0,0.0,0.44450169801712,0.232307806611061,3.37654876708984,2.0,3.35758996009827,-0.0189049802720547,0.0,0.0,0.444592177867889,0.0,2.50549149513245,3.0,0.0,0.0,0.0,0.0,0.0,1.89818668365479,0.0,0.0,0.0,9.09090900421143,0.653482377529144 -InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,5.96982145309448,92.0,1.22949576377869,0.0,0.0,3.99583768844604,0.0,0.0,0.0,0.833333313465118,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.32180213928223,0.0,0.5,0.0,0.0,0.0,1.0,0.0,10.9784440994263,0.0,0.0,423.059997558594,0.0,0.0,0.0555555559694767,0.8663010597229,6.47629547119141,0.0,0.0,0.0,0.0984206944704056,0.0,310.0,0.0294996798038483,0.0,0.0,5.18718290328979,0.0,0.0722591653466225,41.8766670227051,0.0,0.0,3.33471846580505,0.0,0.0,0.0,1345.64794921875,0.00983322691172361,32.5745506286621,0.0,2.04089665412903,638.0,0.0,0.0,43.8001708984375,0.0,1.48363316059113,0.16666667163372,0.0,0.0,42.8070106506348,0.0,0.844115853309631,0.0,0.0,1528.02380371094,32.5658416748047,0.0,0.0,0.369522958993912,12.0,0.0,0.267258912324905,2084.94384765625,5.16992521286011,0.0,0.0,0.0,1904.14294433594,0.0,0.0,0.0,0.0,1502.93249511719,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,51.75,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.691694736480713,7.8177809715271,0.0,0.0,11.1876850128174,0.0,0.0,0.0,0.29605770111084,0.0,0.0,0.0,0.0,-0.182741895318031,0.0,13.1733617782593,0.0,0.0960194766521454,0.0,1.97628879547119,0.0,0.0,8.47116374969482,3.22751998901367,2.0,-0.0200872048735619,1.26994800567627,0.20412415266037,8.27539825439453,4.29651832580566,1.0,0.0,0.0,1.31172931194305,0.348461717367172,6.07122993469238,2.0,5.41310501098633,-0.0446663424372673,0.0,0.0,1.46287882328033,0.102062076330185,4.48547697067261,8.0,0.0,0.0,0.0,0.0,0.0,3.60697960853577,0.0,0.0,0.0,14.4099721908569,2.21104073524475 -InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,16.0555553436279,72.0,0.0,0.0,0.0,14.222222328186,0.0,0.0,0.0,999.0009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.3923044204712,0.0,0.0,1258.01000976562,0.0,0.0,0.111111111938953,0.0,6.0,0.0,0.0,0.0,0.0,0.0,1640261632.0,0.0,0.0,0.0,3.46410155296326,0.0,0.0,115.686866760254,0.0,0.0,2.0,0.0,0.0,0.0,704.031494140625,0.0,18.0,0.0,1.15470051765442,125999996928.0,0.0,0.0,18.0,0.0,0.666666686534882,0.375,0.0,0.0,9.0,0.0,0.0,0.0,0.0,701.635192871094,0.0,0.0,0.0,0.0,0.0,0.0,0.0,701.635192871094,5.24792766571045,0.0,0.0,18.0,350.817596435547,0.0,0.0,0.0,0.0,0.0,0.999000012874603,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.7279224395752,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,6.3639612197876,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.1819806098938,18.0,0.0,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,19.0,0.0 -InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,5.32525968551636,112.0,1.68083155155182,0.0,4.0,2.60302448272705,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.77103018760681,0.0,0.0,0.0,2.87443280220032,0.0,0.0,0.0,13.1090250015259,0.0,0.0,1924.02001953125,0.0926977023482323,0.0,0.366508632898331,1.58112061023712,7.81448841094971,0.0,0.0,0.0,0.747251510620117,0.0,345.0,0.142258897423744,2.0,0.0,7.06445741653442,0.0,0.486932307481766,21.5489387512207,3.0,0.0,5.44647932052612,0.0,0.0,0.160557135939598,1370.97106933594,0.0829818248748779,23.3283672332764,0.0,3.76619219779968,819.0,0.0,0.0,36.988826751709,0.0,2.85960912704468,0.654243350028992,0.0,0.0,34.0991134643555,1.08657336235046,1.70617842674255,0.0,0.0,1636.99304199219,23.9925518035889,0.0,6.39328908920288,0.676883399486542,4.0,0.0,1.39050257205963,2461.25610351562,5.32192802429199,0.0,4.39169979095459,4.0,2071.79272460938,0.0,0.0,0.0,2.59878993034363,1477.51232910156,0.5,0.0,0.0,0.0,0.5,0.333333343267441,0.0,0.0,2.0,0.0,31.0,4.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.827644348144531,7.78182458877563,0.0,0.0,10.0454368591309,0.0,0.0,5.0,0.332660377025604,0.0,0.0,4.73958206176758,0.0,-0.140425428748131,0.0,14.3804693222046,0.0,-0.1067750826478,0.0,2.24775695800781,2.0,0.0,9.45174312591553,5.3557710647583,0.0,0.132175609469414,3.44332981109619,0.246399641036987,9.34809875488281,7.63768339157104,2.0,0.0,0.0,4.40237998962402,0.827156782150269,7.98821353912354,0.0,10.0710296630859,-0.0631379187107086,0.0,0.0,5.40420722961426,0.174230858683586,6.19156312942505,4.0,0.0,0.0,0.0,0.0,0.0,5.05755996704102,0.0,0.0,0.0,14.9173555374146,3.20818495750427 -InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,5.61224508285522,50.0,0.222222223877907,2.0,0.0,5.32544374465942,0.200000002980232,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.4639129638672,0.0,0.0,397.059997558594,0.0,0.0,0.0,1.02779829502106,5.64440631866455,0.0,0.0,0.0,0.0,0.0,122.0,0.0,0.0,0.0,5.23244476318359,0.0,0.580584764480591,37.2309875488281,0.0,0.0,4.20304012298584,0.0,0.0,0.0,1310.77294921875,0.0,24.8040046691895,0.0,1.94427692890167,226.0,0.0,0.0,38.0489349365234,0.0,1.28772461414337,0.0,0.0,2.0,42.8407173156738,1.30139529705048,0.840137720108032,0.0,0.0,1365.89172363281,18.3510818481445,0.0,0.0,0.224719107151031,0.0,0.0,0.0,1562.30541992188,4.58496236801147,0.0,2.52982211112976,0.0,1346.36462402344,0.0,0.0,0.0,0.0,912.896911621094,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,4.0,0.0,0.0,0.0,0.0,121.26000213623,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.642698407173157,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.177577093243599,0.0,0.0,0.0,0.0,-0.155359894037247,0.0,9.72361469268799,0.0,0.0841490626335144,0.0,1.13807117938995,0.0,0.0,5.44726467132568,2.41421365737915,0.0,0.00510031124576926,2.79835605621338,0.0,5.01995182037354,1.19245004653931,0.0,0.0,0.0,2.04103374481201,0.471404522657394,3.35349273681641,0.0,1.2142448425293,-0.070487879216671,0.0,0.0,1.99655795097351,0.0,1.19245004653931,0.0,0.0,0.0,0.0,0.0,0.0,0.799572467803955,0.0,0.0,2.0,12.0,0.607122421264648 -InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,6.07438039779663,76.0,0.863933205604553,0.0,0.0,3.76923084259033,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.38093566894531,0.0,0.0,0.0,0.0,0.0,0.5,0.0,10.4045896530151,0.0,0.0,916.039978027344,0.0,0.0,0.020833333954215,0.677049815654755,5.07540988922119,0.0,0.0,0.0,0.0594887882471085,0.0,214.0,0.0,2.0,0.0,3.90834641456604,0.0,0.120451420545578,18.268913269043,0.0,0.0,2.31221318244934,0.0,0.0,0.0,921.848571777344,0.0,17.8272018432617,0.0,1.83155691623688,450.0,0.0,0.0,24.8779563903809,0.0,0.696482062339783,0.0555555559694767,0.0,1.0,25.4913864135742,2.03703689575195,0.450664043426514,0.0,0.0,1033.14611816406,24.1590156555176,0.0,2.74640130996704,0.169980317354202,4.0,0.0,0.182469829916954,1394.52294921875,5.0,0.0,7.68199014663696,0.0,1395.05151367188,0.0,0.0,0.0,0.0,1136.58337402344,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.0,5.0,0.0,0.0,0.0,0.0,45.060001373291,4.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,1.0,0.865017592906952,0.5,0.0,1.0,5.60977554321289,0.0,0.0,2.0,0.361986547708511,0.0,0.0,0.0,0.0,-0.314765930175781,0.0,12.2925291061401,0.0,0.221973538398743,0.0,1.40864825248718,0.0,0.0,7.4515962600708,2.61187124252319,0.0,-0.104654677212238,1.09283721446991,0.0,6.86248731613159,4.71788215637207,1.0,0.0,0.0,1.8691246509552,0.268245965242386,4.92679405212402,0.0,4.89630651473999,-0.0337714366614819,0.0,0.0,1.56872057914734,0.0,4.26518583297729,2.0,0.0,0.0,0.0,0.0,0.0,2.198317527771,0.0,0.0,0.0,14.0625,1.79931449890137 -InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,4.48148155212402,62.0,0.868330419063568,0.0,0.0,2.72108840942383,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.14734530448914,0.0,1.30139529705048,0.0,0.0,0.0,0.0,0.0,6.42857313156128,0.0,0.0,205.059997558594,0.0,0.0,0.0240562614053488,0.312949061393738,3.29319500923157,0.0,0.0,0.0,0.0366753078997135,0.0,135.0,0.0,1.0,0.0,2.33381581306458,0.0,0.0496550165116787,16.8178520202637,0.0,0.0,1.4763765335083,0.0,0.0,0.0,555.133056640625,0.0,15.1034860610962,0.25,0.858450591564178,246.0,0.0,0.0,21.5420475006104,0.0,0.466823786497116,0.0680413842201233,0.0,0.0,21.4876613616943,0.0,0.211075484752655,0.0,0.0,628.626892089844,18.4560260772705,0.0,0.0,0.0781631097197533,5.0,0.0,0.146608799695969,830.966979980469,4.70043992996216,0.0,0.0,0.0,761.833862304688,0.0,0.0,0.0,0.0,480.485900878906,0.428571432828903,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,97.4599990844727,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.731397449970245,1.65096366405487,1.0,1.0,6.83080291748047,0.0,0.0,0.0,0.273471415042877,0.0,0.0,0.0,0.0,-0.0995837524533272,0.0,10.0080718994141,0.0,0.0233176965266466,0.0,1.20511829853058,0.0,0.0,6.01974439620972,2.486496925354,0.0,-0.0592423751950264,0.551549732685089,0.0,5.70230436325073,3.18600940704346,0.0,0.0,0.0,0.561210513114929,0.398974478244781,4.07534074783325,3.0,3.51411080360413,0.036413986235857,0.0,0.0,0.494060397148132,0.0,3.05712747573853,3.0,0.0,0.0,0.0,0.0,0.0,1.92928433418274,0.0,0.0,0.0,11.0769233703613,1.22185516357422 -InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,7.69526624679565,92.0,1.52085471153259,0.0,5.0,4.5,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.2526407241821,0.0,0.0,1102.05004882812,0.079056940972805,0.0,0.0799579620361328,0.677426218986511,7.06551456451416,1.0,0.0,0.0,0.100718222558498,0.0,280.0,0.0,1.0,0.0,5.35523653030396,0.0,0.0786107331514359,35.9199523925781,0.0,0.0,3.65130186080933,0.0,0.0,0.144337564706802,1304.86437988281,0.0,25.3985843658447,0.0,2.66158413887024,721.0,0.0,0.0,35.6617698669434,0.0,1.52466058731079,0.170103460550308,0.0,1.0,35.6408004760742,0.0,1.00441408157349,0.0,0.0,1477.19299316406,42.4930610656738,1.0,1.90865612030029,0.518423974514008,6.0,0.0,0.234292045235634,1940.74572753906,5.24792766571045,0.0,0.718608200550079,1.0,1833.34228515625,0.0,0.0,0.0,0.0,1696.07177734375,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.614713251590729,9.37767028808594,1.0,0.0,11.8114175796509,0.0,0.0,4.0,0.386661142110825,0.0,0.0,0.0,0.0,-0.240159466862679,0.0,13.6649255752563,0.0,0.0162620153278112,0.0,1.03125095367432,1.0,0.0,9.20270824432373,2.16528463363647,2.0,0.082661084830761,1.22619640827179,0.0,7.84785556793213,3.51384210586548,1.0,0.0,0.0,1.72813856601715,0.164266422390938,6.14264965057373,0.0,4.36996507644653,-0.103683397173882,0.0,0.0,1.8248518705368,0.0,5.03637409210205,3.0,0.0,0.0,0.0,0.0,0.0,3.3944194316864,0.0,0.0,0.0,15.3900003433228,2.46581244468689 -InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.41835045814514,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,1.06290197372437,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.462910056114197,0.0,0.0,10.7127532958984,0.0,0.0,0.0,0.0,0.0,0.0,81.0053176879883,0.0,3.95173740386963,0.0,0.0,4.0,0.0,0.0,2.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.6020469665527,0.0,1.0,1.0,0.0,0.0,0.0,0.0,23.3460159301758,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.716221928596497,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,0.0,0.0,-0.0112892696633935,0.0,2.70710682868958,0.0,-0.00265132472850382,0.0,0.0,0.0,0.0,1.41421353816986,0.0,1.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0 -InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,4.02216053009033,66.0,1.1527236700058,0.0,0.0,1.91999995708466,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.38110160827637,0.0,0.5,0.0,0.0,0.0,0.0,0.0,6.80516195297241,0.0,0.0,285.029998779297,0.0,0.0,0.0518340393900871,0.257319629192352,3.91012239456177,0.0,0.0,0.0,0.068462461233139,0.0,130.0,0.0,2.0,0.0,2.75538396835327,0.0,0.0534484498202801,14.9089260101318,0.0,0.0,1.96331775188446,2.0,0.0,0.0,698.903930664062,0.0,15.2731170654297,0.0,1.3675183057785,226.0,0.0,0.0,20.7710227966309,0.0,0.900191307067871,0.151374712586403,0.0,0.0,20.8269233703613,0.0,0.399133712053299,0.0,0.0,813.083618164062,17.4911079406738,0.0,0.0,0.210860431194305,8.0,0.0,0.24254684150219,1100.84362792969,4.70043992996216,0.0,0.0,0.0,1024.65747070312,0.0,0.0,0.0,0.0,652.684997558594,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.840919554233551,8.73702907562256,0.0,0.0,10.127366065979,0.0,0.0,0.0,0.0570435300469398,0.0,0.0,0.0,0.0,0.000557311635930091,0.0,9.25914859771729,0.0,-0.0162229556590319,0.0,0.772165536880493,0.0,0.0,6.2876935005188,1.88458144664764,0.0,-0.0115078771486878,0.584611296653748,0.0,5.54716634750366,3.02254009246826,0.0,0.0,0.0,0.79638934135437,0.259679704904556,4.48649168014526,2.0,4.2090048789978,-0.00129119679331779,0.0,0.0,0.87075275182724,0.0,3.81595873832703,7.0,0.0,0.0,0.0,0.0,0.0,3.07484126091003,0.0,0.0,0.0,9.55102062225342,1.70910620689392 -InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,5.91499996185303,72.0,0.893950521945953,0.0,1.0,3.81096410751343,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.47770118713379,0.0,0.0,415.059997558594,0.0707106813788414,0.0,0.067430354654789,0.301312297582626,4.9884729385376,1.0,0.0,0.0,0.032022051513195,0.0,228.0,0.0,0.0,0.0,3.46341633796692,0.0,0.0,23.3421745300293,0.0,0.0,2.16759896278381,0.0,0.0,0.144337564706802,898.305236816406,0.0,21.3062553405762,0.0,1.3986439704895,411.0,0.0,0.0,28.3607444763184,0.0,0.644287526607513,0.20412415266037,0.0,0.0,18.7186870574951,0.0,0.269269406795502,0.0,0.0,993.48828125,20.6632518768311,0.0,0.0,0.149924233555794,6.0,0.0,0.131094351410866,1223.16967773438,4.90689039230347,0.0,0.0,0.0,915.996765136719,0.0,0.0,0.0,0.0,806.70068359375,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.0,0.0,0.0,0.0,0.0,,1.0,2.16745042800903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.790728747844696,5.69588470458984,1.0,2.0,5.75657844543457,0.0,0.0,1.0,0.257276147603989,0.0,0.0,0.0,0.0,-0.151150017976761,0.0,10.5102252960205,0.0,0.0412155240774155,0.0,0.696923434734344,0.0,0.0,7.34333658218384,1.14638590812683,0.0,0.0456386096775532,0.419836312532425,0.0,6.23109436035156,1.91570425033569,0.0,0.0,0.0,0.503469109535217,0.0,4.67089414596558,0.0,1.96180355548859,-0.164017975330353,0.0,0.0,0.357917159795761,0.0,3.90320348739624,5.0,0.0,0.0,0.0,0.0,0.0,2.43085741996765,0.0,0.0,0.0,11.484375,1.33397555351257 -InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,3.3950617313385,60.0,0.222222223877907,0.0,0.0,1.5625,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.12546539306641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.80336093902588,0.0,0.0,12.0600004196167,0.0,0.0,0.015625,0.85042005777359,4.90168046951294,0.0,0.0,0.0,0.106302507221699,0.0,102.0,0.0,0.0,0.0,4.15168046951294,0.0,0.482142865657806,58.2765197753906,0.0,0.0,4.0044116973877,0.0,0.0,0.0,1112.02917480469,0.0,23.7104244232178,0.0,2.00220584869385,174.0,0.0,0.0,41.4208488464355,0.0,1.00110292434692,0.0370370373129845,0.0,0.0,90.6973724365234,0.0,0.45367643237114,0.0,0.0,1287.06384277344,69.986946105957,0.0,0.0,0.120535716414452,6.0,0.0,0.222222223877907,1797.39135742188,4.58496236801147,0.0,0.0,0.0,1744.31628417969,0.0,0.0,0.0,0.0,845.620544433594,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.374626159667969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.189304560422897,0.0,0.0,0.0,0.0,-3.46944695195361e-18,0.0,9.46410179138184,0.0,-0.0946522802114487,0.0,1.15470051765442,0.0,0.0,5.46410179138184,3.64273452758789,6.0,-0.0473261401057243,2.77899146080017,0.0,5.154700756073,4.97606754302979,0.0,0.0,0.0,3.65978360176086,0.666666686534882,4.97606754302979,0.0,7.01965713500977,3.46944695195361e-18,0.0,0.0,4.78164720535278,0.0,2.87293410301208,0.0,0.0,0.0,0.0,0.0,0.0,1.65868926048279,0.0,0.0,0.0,10.0833330154419,0.829344630241394 -InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,12.4592590332031,154.0,2.49477934837341,0.0,0.0,8.6982250213623,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,7.98217487335205,0.0,1.42381393909454,0.0,0.0,0.0,1.8318430185318,0.0,15.658763885498,0.0,0.0,1006.15997314453,0.0,0.0,0.0422115363180637,0.827982544898987,8.6140718460083,1.0,0.0,0.0,0.0562153607606888,0.0,704.0,0.0361295826733112,1.0,0.0,6.05782175064087,0.0,0.120112083852291,49.9971656799316,0.0,0.0,3.87954211235046,0.0,0.0,0.0,1746.84399414062,0.0104297120124102,47.0432205200195,0.0,2.63299870491028,2872.0,0.0,0.0,66.2425689697266,0.0,1.57254135608673,0.151374712586403,0.0,0.0,65.1478652954102,0.0,0.821957111358643,0.0,0.0,2029.23486328125,78.1131744384766,0.0,0.846259415149689,0.40568420290947,6.0,0.0,0.234116762876511,2839.3603515625,5.95419645309448,0.0,1.32432758808136,0.0,2918.36889648438,0.0,0.0,0.0,0.0,2872.54711914062,0.5,0.0,0.0,0.0,0.0,0.382096260786057,0.0,0.0,0.0,0.0,46.0,1.0,0.0,0.0,0.0,0.0,154.190002441406,5.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.880033791065216,3.10826730728149,3.0,2.0,9.16432857513428,0.0,0.0,0.0,1.45464694499969,2.0,0.0,0.0,0.0,-1.18726825714111,0.0,23.1814346313477,0.0,0.988088190555573,0.0,3.25765705108643,2.0,0.0,14.5120763778687,4.76305818557739,0.0,-0.931849837303162,1.39180076122284,0.20412415266037,14.038197517395,8.52832508087158,3.0,0.0,4.0,1.88547956943512,0.428855359554291,9.41777324676514,3.0,10.9171991348267,0.804948806762695,0.0,0.0,1.98734414577484,0.0833333358168602,8.42908096313477,5.0,0.0,0.0,0.0,0.0,0.0,5.84530067443848,0.0,0.0,0.0,27.24609375,4.29439067840576 -InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,10.5081214904785,164.0,2.86434149742126,0.0,0.0,6.53333330154419,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.16666667163372,7.59643507003784,0.0,0.0,0.0,4.08664894104004,0.0,0.534522473812103,0.0,17.4452991485596,0.512891709804535,0.0,1774.07995605469,0.407229274511337,0.0,0.549978196620941,1.72739160060883,9.79046726226807,0.0,0.0,0.16666667163372,0.551956474781036,0.0,802.0,0.180165395140648,1.0,0.0,8.17801570892334,0.547409534454346,0.283230572938919,45.9022827148438,2.0,0.0,5.42592525482178,0.0,0.0,0.496193736791611,1809.13952636719,0.105062037706375,38.523738861084,0.0,3.28058481216431,2982.0,0.0,1.0,59.7523536682129,0.0,2.18721675872803,1.08287715911865,0.0,0.0,64.0767974853516,0.5,1.15254080295563,0.0,0.0,2135.46630859375,53.4645805358887,0.0,2.62408518791199,0.59084278345108,13.0,0.0,1.33655846118927,2785.6416015625,5.95419645309448,0.0,3.7276782989502,1.0,2722.4501953125,0.0,1.0,0.0,1.78885436058044,2581.1298828125,0.5,0.0,0.0,0.0,0.25,0.200000002980232,0.0,0.0,2.0,0.0,45.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.926299393177032,12.9015808105469,1.0,2.0,18.8104515075684,0.0,0.0,3.0,0.813556492328644,0.0,0.0,2.62383675575256,0.0,-0.402275860309601,0.0,22.8111896514893,0.0,-0.0640037804841995,0.0,3.6721932888031,3.0,0.0,14.5350608825684,6.26239585876465,1.0,0.162132665514946,2.65281128883362,0.455341815948486,14.3701820373535,7.57810211181641,2.0,0.0,3.0,2.64596772193909,0.977823317050934,10.7517795562744,1.0,9.41362380981445,-0.106892615556717,0.0,0.0,2.83434271812439,0.340206921100616,7.99652194976807,9.0,0.0,0.0,0.0,0.0,0.0,6.24100828170776,0.0,0.0,0.0,25.6198348999023,4.09077978134155 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.51999998092651,36.0,0.0,0.0,0.0,1.79999995231628,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.57718801498413,0.0,0.0,88.0199966430664,0.0,0.0,0.0277777779847383,0.377964466810226,2.95526051521301,0.0,0.0,0.0,0.0629940778017044,0.0,58.0,0.0,0.0,0.0,2.30930733680725,0.0,0.0,23.4255065917969,0.0,0.0,1.30749583244324,0.0,0.0,0.0,452.600219726562,0.0,11.9034748077393,0.0,0.681525647640228,62.0,0.0,0.0,17.8069496154785,0.0,0.59917026758194,0.0833333358168602,0.0,0.0,14.8069496154785,0.0,0.125988155603409,0.0,0.0,480.79052734375,5.90347480773926,0.0,0.0,0.0,6.0,0.0,0.16666667163372,564.630737304688,4.0,0.0,0.0,0.0,375.508026123047,0.0,0.0,0.0,0.0,101.468994140625,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.551628649234772,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.0509229935705662,0.0,0.0,0.0,0.0,-0.0152897946536541,0.0,5.98312759399414,0.0,-0.00233003846369684,0.0,0.577350258827209,0.0,0.0,3.78769373893738,0.816496610641479,2.0,-0.00136178592219949,0.436435788869858,0.0,3.3650438785553,0.760079681873322,0.0,0.0,0.0,0.344206035137177,0.0,2.30453038215637,0.0,1.13807117938995,-0.0231314580887556,0.0,0.0,0.499412149190903,0.0,1.4267463684082,4.0,0.0,0.0,0.0,0.0,0.0,1.30473780632019,0.0,0.0,0.0,6.125,0.333333343267441 -InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,5.36507940292358,72.0,0.699505209922791,0.0,0.0,3.5,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.79836463928223,0.0,0.5,0.0,0.0,0.0,0.666666686534882,0.0,9.89744091033936,0.0,0.0,274.059997558594,0.0,0.0,0.020833333954215,0.720471560955048,5.08912324905396,0.0,0.0,0.0,0.0793735086917877,0.0,181.0,0.0,0.0,0.0,4.01665639877319,0.0,0.167235270142555,40.4616661071777,0.0,0.0,2.64384078979492,0.0,0.0,0.0,930.577270507812,0.0,22.1835803985596,0.0,1.41685914993286,374.0,0.0,0.0,35.4774436950684,0.0,1.00280737876892,0.0555555559694767,0.0,0.0,46.2324714660645,0.0,0.445324182510376,0.0,0.0,1047.67028808594,34.4479637145996,0.0,0.447213590145111,0.17229925096035,6.0,0.0,0.205950379371643,1391.07458496094,4.90689039230347,0.0,2.00414514541626,1.0,1304.79309082031,0.0,0.0,0.0,0.0,897.978942871094,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.893836438655853,0.333333343267441,1.0,1.0,6.03235626220703,0.0,0.0,1.0,0.447163045406342,0.0,0.0,0.0,0.0,-0.157512053847313,0.0,11.5854215621948,0.0,-0.194338232278824,0.0,1.44280898571014,1.0,0.0,6.9135913848877,3.19981026649475,3.0,0.164240017533302,1.36522090435028,0.0,6.62033891677856,2.98479056358337,1.0,0.0,0.0,1.24924266338348,0.520220041275024,5.00685262680054,1.0,4.72616195678711,-0.00204457435756922,0.0,0.0,1.73380899429321,0.0,3.03159093856812,2.0,0.0,0.0,0.0,0.0,0.0,2.52105569839478,0.0,0.0,0.0,13.0666666030884,1.43489241600037 -InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,9.97229957580566,132.0,2.8011519908905,0.0,1.0,5.99728393554688,0.0,0.0,0.0,0.888888895511627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.95735359191895,0.0,0.0,0.0,0.0,0.0,0.825481832027435,0.0,15.0645732879639,0.0,0.0,1375.06994628906,0.0,0.0,0.0662677958607674,0.672832727432251,8.46217250823975,0.0,0.0,0.0,0.094033494591713,0.0,710.0,0.0,0.0,0.0,5.86330652236938,0.0,0.0363085232675076,37.5306053161621,0.0,0.0,3.6948127746582,2.0,0.0,0.0,1497.61169433594,0.0,32.9411239624023,0.0,2.40124607086182,2011.0,0.0,0.0,47.5494422912598,0.0,1.60073208808899,0.219416096806526,0.0,0.0,47.8535308837891,0.200000002980232,0.746604859828949,0.0,0.0,1709.32800292969,39.8816719055176,0.0,2.49999976158142,0.442419350147247,12.0,0.0,0.426455110311508,2289.68432617188,5.70043992996216,0.0,2.48815250396729,1.0,2235.75927734375,0.0,0.0,0.0,0.0,1836.17663574219,0.470588237047195,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,0.0,0.0,38.0,2.0,0.0,0.0,0.0,0.0,,4.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.911017060279846,7.44107437133789,3.0,1.0,17.6330165863037,0.0,0.0,3.0,0.740772068500519,2.0,0.0,0.0,0.0,-0.395265847444534,0.0,18.5182971954346,0.0,-0.152308851480484,0.0,1.7057853937149,1.0,0.0,12.5460453033447,3.5709273815155,1.0,0.277015149593353,1.03859579563141,0.0,11.2188606262207,4.87999296188354,3.0,0.0,0.0,1.22557258605957,0.25,9.03736305236816,1.0,6.86026287078857,-0.149510130286217,0.0,0.0,1.36988759040833,0.0,7.10737991333008,8.0,0.0,0.0,0.0,0.0,0.0,5.91156578063965,0.0,0.0,0.0,20.7270412445068,3.66904950141907 -InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,2.34375,30.0,0.0,0.0,5.0,1.5,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.69023466110229,0.0,0.0,358.010009765625,0.0,0.0,0.102062076330185,0.16666667163372,3.14982986450195,0.0,0.0,0.0,0.0589255653321743,0.0,45.0,0.0,0.0,0.0,2.39809012413025,0.0,0.0,7.35998821258545,0.0,0.0,1.64982986450195,0.0,0.0,0.0,327.382263183594,0.0,7.16618537902832,0.0,1.13416683673859,42.0,0.0,0.0,8.33237075805664,0.0,0.779039084911346,0.102062076330185,0.0,0.0,5.33237028121948,0.0,0.117851130664349,0.0,0.0,338.857635498047,1.16618525981903,0.0,0.0,0.0,0.0,0.0,0.102062076330185,374.345489501953,3.80735492706299,0.0,0.0,6.0,222.997207641602,0.0,0.0,0.0,0.0,36.6865196228027,0.25,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.473668783903122,6.08364343643188,0.0,0.0,3.04182171821594,0.0,0.0,0.0,0.0269772820174694,0.0,0.0,0.0,0.0,-0.00865923427045345,0.0,5.11288404464722,0.0,-0.00447217142209411,0.0,0.288675129413605,1.0,0.0,3.3938467502594,0.40824830532074,0.0,-0.000343292398611084,0.235702261328697,0.0,2.74318218231201,0.433012694120407,0.0,0.0,0.0,0.25,0.0,1.89384686946869,0.0,0.40824830532074,-1.39431194838835e-05,0.0,0.0,0.235702261328697,0.0,1.30671286582947,0.0,0.0,0.0,0.0,0.0,0.0,0.901047587394714,0.0,0.0,0.0,5.14285707473755,0.20412415266037 -InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,4.67999982833862,68.0,0.472422391176224,0.0,0.0,4.3878116607666,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,1.5,0.0,0.0,0.0,1.5,0.0,7.84846973419189,0.0,0.0,394.070007324219,0.0,0.0,0.0240562614053488,0.565622448921204,4.43060493469238,1.0,0.0,0.0,0.0499732792377472,0.0,170.0,0.0263853166252375,1.0,0.0,3.26190948486328,0.0,0.0416666679084301,23.9456043243408,0.0,0.200000002980232,1.67259275913239,0.0,0.0,0.0,789.323608398438,0.0,25.1114349365234,0.0,1.00856387615204,323.0,0.0,0.0,27.7571105957031,0.0,0.623534619808197,0.0680413842201233,0.0,0.0,20.8252925872803,0.0,0.313660830259323,0.0,0.0,859.956176757812,17.8306789398193,0.0,1.04004192352295,0.0884123668074608,5.0,0.0,0.184195280075073,1144.84313964844,4.80735492706299,0.0,1.65096366405487,0.0,945.917175292969,0.0,0.0,0.0,0.0,681.85009765625,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,1.0,0.0,0.0,0.0,0.0,110.029998779297,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.846672356128693,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,1.0,0.298336118459702,0.0,0.0,0.0,0.0,-0.236037582159042,0.0,10.7675848007202,0.0,0.0752434656023979,0.0,2.25170421600342,0.0,0.0,6.38282871246338,2.110426902771,0.0,0.0536388121545315,0.610434114933014,0.353553384542465,6.75492286682129,2.52277731895447,1.0,0.0,0.0,0.623062372207642,0.117851130664349,3.87427687644958,2.0,3.0443069934845,-0.0475464202463627,0.0,0.0,0.652079582214355,0.0,2.77535319328308,3.0,0.0,0.0,0.0,0.0,0.0,2.10221409797668,0.0,0.0,0.0,12.0714282989502,1.44199883937836 -InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,5.77777767181396,64.0,1.00191926956177,0.0,0.0,3.27272725105286,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.142857149243355,0.0,0.0,0.0,1.06904494762421,0.0,7.9423942565918,0.0,0.0,394.040008544922,0.0,0.0,0.0277777779847383,0.25,3.9543604850769,0.0,0.0,0.0,0.0277777779847383,0.0,184.0,0.0,2.0,0.0,2.56051349639893,0.0,0.0277777779847383,17.0978755950928,0.0,0.0,1.72709548473358,0.0,0.0,0.0,627.04638671875,0.0,15.9925518035889,0.0,0.978095650672913,327.0,0.0,0.0,20.8773059844971,0.0,0.57672393321991,0.0833333358168602,0.0,0.0,22.3209190368652,0.111111111938953,0.270205736160278,0.0,0.0,694.000244140625,16.6567363739014,0.0,1.78885436058044,0.146443098783493,4.0,0.0,0.0962250456213951,883.712585449219,4.80735492706299,0.0,2.00788974761963,0.0,839.52197265625,0.0,0.0,0.0,0.0,574.790283203125,0.444444447755814,0.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,19.0,2.0,0.0,0.0,0.0,0.0,52.5999984741211,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.784767091274261,3.30192732810974,2.0,2.0,8.59655952453613,0.0,0.0,0.0,0.560497939586639,0.0,0.0,0.0,0.0,-0.398015141487122,0.0,10.5520420074463,0.0,0.200271517038345,0.0,0.804737865924835,0.0,0.0,6.68507051467896,2.17851138114929,0.0,-0.0743746683001518,0.50809121131897,0.0,5.44592428207397,2.61734342575073,2.0,0.0,0.0,0.528737425804138,0.235702261328697,4.71387338638306,2.0,2.65258955955505,0.0291616916656494,0.0,0.0,0.459544599056244,0.0,2.94971776008606,4.0,0.0,0.0,0.0,0.0,0.0,2.01174688339233,0.0,0.0,0.0,12.0714282989502,1.30858826637268 -InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,9.42768573760986,146.0,2.74849605560303,0.0,0.0,7.038733959198,0.0,0.0,1.0,0.857142865657806,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,6.48384094238281,0.0,2.19557762145996,0.0,1.50699305534363,0.0,0.812599003314972,0.0,14.9818801879883,0.0,0.0,765.130004882812,0.0,0.0,0.0481125228106976,1.25786304473877,8.51706409454346,0.0,0.0,0.0,0.0817336365580559,0.0,588.0,0.0781292915344238,2.0,0.0,6.66270399093628,0.0,0.118116065859795,51.7134284973145,0.0,0.0,3.72386336326599,0.0,0.0,0.0,1668.76000976562,0.00449957698583603,44.0287208557129,0.0,2.46102857589722,2154.0,0.0,0.0,62.6876525878906,0.0,1.58153247833252,0.136082768440247,0.0,0.0,62.3683853149414,0.0,0.81821471452713,0.0,0.0,1928.88525390625,63.2957305908203,0.0,0.792028784751892,0.467776983976364,10.0,0.0,0.276854544878006,2724.533203125,5.80735492706299,0.0,1.16361248493195,0.0,2691.50561523438,0.0,0.0,0.0,0.0833333358168602,2528.32861328125,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,43.0,1.0,0.0,0.0,0.0,0.0,118.480003356934,6.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,1.0,0.832851707935333,4.52188587188721,1.0,1.0,14.4383792877197,0.0,0.0,1.0,0.753110826015472,0.0,0.0,1.46579539775848,0.0,-0.371339350938797,0.0,21.27565574646,0.0,0.121464982628822,0.0,4.51871728897095,0.0,0.0,12.7756938934326,5.68117904663086,1.0,-0.0368135124444962,1.48486232757568,0.642228543758392,13.8419399261475,8.07079792022705,1.0,0.0,3.0,1.75102126598358,0.838727176189423,8.79303169250488,4.0,10.8452682495117,-0.245803594589233,0.0,0.0,1.94033169746399,0.144337564706802,7.15690565109253,6.0,0.0,0.0,0.0,0.0,0.0,5.58405637741089,0.0,0.0,0.0,24.2711067199707,3.66032886505127 -InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,11.4075002670288,140.0,2.59251117706299,0.0,3.0,7.33506965637207,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.9222846031189,0.0,0.0,0.0,1.32402980327606,0.0,0.0,0.0,16.8516178131104,0.0,0.0,2608.03002929688,0.0,0.0,0.087630569934845,1.36241543292999,9.69602966308594,0.0,0.0,0.0,0.0693057775497437,0.0,814.0,0.176776692271233,2.0,0.0,7.39659214019775,0.0,0.201184466481209,30.3234062194824,0.0,0.0,4.55578422546387,0.0,0.0,0.0,1737.19714355469,0.0589255653321743,31.9925518035889,0.0,2.99976396560669,2492.0,0.0,1.0,42.988826751709,0.0,1.84432637691498,0.268728733062744,0.0,0.0,42.6530113220215,0.595275402069092,1.02273321151733,0.0,0.0,1961.212890625,36.6567344665527,0.0,7.11540079116821,0.603829324245453,16.0,0.0,0.290612131357193,2588.88305664062,5.80735492706299,0.0,2.53436899185181,0.0,2489.35864257812,0.0,0.0,0.0,1.56827390193939,2123.67895507812,0.5,0.0,0.0,0.0,0.0,0.400594353675842,0.0,0.0,1.0,0.0,39.0,3.0,0.0,0.0,0.0,0.0,27.6900005340576,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.652463972568512,21.7277736663818,0.0,0.0,18.0246696472168,0.0,0.0,6.0,0.433087289333344,0.0,0.0,3.39004015922546,0.0,-0.223544538021088,0.0,19.8217792510986,0.0,-0.0238341130316257,0.0,2.01131105422974,0.0,0.0,13.564811706543,3.74524021148682,0.0,0.0377779640257359,1.82908844947815,0.20412415266037,12.0255289077759,5.30019283294678,3.0,0.0,0.0,2.1013240814209,0.348461717367172,9.36515808105469,0.0,5.92872953414917,-0.0549494549632072,0.0,0.0,1.89715969562531,0.102062076330185,7.46414279937744,13.0,0.0,0.0,0.0,0.0,0.0,5.6310772895813,0.0,0.0,0.0,22.6800003051758,3.70964646339417 -InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,3.80622839927673,58.0,0.420854866504669,0.0,0.0,2.25,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.53277564048767,0.0,0.5,0.0,0.0,0.0,0.0,0.0,7.26354789733887,0.0,0.0,124.059997558594,0.0,0.0,0.020833333954215,0.511299014091492,3.66602420806885,0.0,0.0,0.0,0.0685906410217285,0.0,110.0,0.0,0.0,0.0,2.89460110664368,0.0,0.106913715600967,29.6944217681885,0.0,0.0,1.90005350112915,0.0,0.0,0.0,671.283203125,0.0,17.3427772521973,0.200000002980232,1.15187275409698,188.0,0.0,0.0,26.910343170166,0.0,0.591205477714539,0.0555555559694767,0.0,0.0,31.6846027374268,0.0,0.284130305051804,0.0,0.0,759.587097167969,29.1615123748779,0.0,0.0,0.0723724663257599,6.0,0.0,0.198741674423218,1009.60852050781,4.58496236801147,0.0,0.0,0.0,904.378234863281,0.0,0.0,0.0,0.0,485.589569091797,0.333333343267441,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,60.1599998474121,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.563072204589844,0.5,0.0,0.0,5.11154460906982,0.0,0.0,0.0,0.135993793606758,0.0,0.0,0.0,0.0,0.000715754518751055,0.0,9.30096530914307,0.0,-0.0212455000728369,0.0,1.16385459899902,0.0,0.0,5.51974439620972,2.66998910903931,2.0,-0.033577099442482,0.94173264503479,0.0,5.28918552398682,2.97765898704529,0.0,0.0,0.0,1.09986865520477,0.438832193613052,4.08701467514038,2.0,4.23471641540527,-0.0715056657791138,0.0,0.0,1.14176058769226,0.0,2.58578085899353,2.0,0.0,0.0,0.0,0.0,0.0,1.98182582855225,0.0,0.0,0.0,10.0833330154419,1.08014357089996 -InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,11.4075002670288,138.0,2.25767683982849,0.0,1.0,7.65052080154419,0.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,5.03232908248901,0.0,1.31037068367004,0.0,0.0,0.0,1.73205077648163,0.0,15.699312210083,0.0,0.0,1453.11999511719,0.0,0.0,0.0422115363180637,0.840790271759033,8.61942958831787,1.0,0.0,0.0,0.0517708286643028,0.0,633.0,0.0510949455201626,2.0,0.0,6.16586446762085,0.0,0.041490912437439,40.9889869689941,0.0,0.0,3.97224426269531,0.0,0.0,0.0,1740.57543945312,0.0,41.7160797119141,0.0,2.69823408126831,2240.0,0.0,0.0,52.1403656005859,0.0,1.69896376132965,0.151374712586403,0.0,0.0,55.3205757141113,0.284218370914459,0.9185471534729,0.0,0.0,1979.82788085938,61.4680061340332,0.0,2.30076956748962,0.492772251367569,5.0,0.0,0.251375645399094,2709.419921875,5.80735492706299,0.0,3.53539276123047,0.0,2685.04223632812,0.0,0.0,0.0,0.0,2642.88720703125,0.5,0.0,0.0,0.0,0.0,0.360562384128571,0.0,0.0,0.0,0.0,41.0,3.0,0.0,0.0,0.0,0.0,,5.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.74068409204483,4.39190816879272,3.0,2.0,9.80857467651367,0.0,0.0,1.0,1.06620156764984,2.0,0.0,0.0,0.0,-0.779549896717072,0.0,20.7338409423828,0.0,0.59689736366272,0.0,2.64660596847534,0.0,0.0,13.2735185623169,4.00450420379639,0.0,-0.703916966915131,1.22102105617523,0.25,12.1289386749268,7.04836750030518,3.0,0.0,0.0,1.68742859363556,0.164266422390938,8.94894886016846,3.0,8.68505859375,0.746209442615509,0.0,0.0,1.77934956550598,0.0,7.49246788024902,5.0,0.0,0.0,0.0,0.0,0.0,5.39859533309937,0.0,0.0,0.0,24.2711067199707,3.64358472824097 -InChI%3D1S%2FCClN%2Fc2-1-3,2.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.08110690116882,0.0,0.0,2.01999998092651,0.0,0.0,0.0,0.0,0.790553510189056,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.253546267747879,0.0,0.0,11.0727415084839,0.0,0.0,0.0,0.0,0.0,0.0,47.3094863891602,0.0,4.11792278289795,0.0,0.0,4.0,0.0,0.0,3.44227266311646,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.8861351013184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.36851978302,2.58496260643005,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.735851228237152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.127181217074394,0.0,0.0,0.0,0.0,-0.0706582590937614,0.0,2.70710682868958,0.0,0.00706765288487077,0.0,0.0,0.0,0.0,1.41421353816986,0.0,1.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0 -InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,7.51300716400146,108.0,2.17678999900818,0.0,1.0,4.26035499572754,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.53261888027191,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.1555290222168,0.0,0.0,876.059997558594,0.0298142395913601,0.0,0.0809346437454224,0.98254805803299,8.24893474578857,0.0,0.0,0.0,0.144024193286896,0.0,346.0,0.0,0.0,0.0,7.12454414367676,0.0,0.176776692271233,29.5519638061523,0.0,0.0,5.94784021377563,0.0,0.0,0.144337564706802,1149.76879882812,0.0,29.3695545196533,0.0,4.53839540481567,925.0,0.0,0.0,41.6260566711426,0.0,3.46967554092407,0.268728733062744,0.0,0.0,39.2444381713867,0.0,2.2895667552948,0.0,0.0,1334.36315917969,33.9027099609375,0.0,0.0,1.40211200714111,5.0,0.0,0.321817278862,1803.46496582031,5.39231729507446,0.0,0.0,7.0,1728.79504394531,0.0,0.0,0.0,0.0,1592.57690429688,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,,14.3924131393433,0.0,1.0,14.4207906723022,0.0,0.0,0.0,0.344862997531891,3.0,3.0,0.0,0.0,-0.186039105057716,0.0,14.6564893722534,0.0,0.0073405560106039,0.0,1.25089049339294,1.0,0.0,10.2203464508057,2.58604741096497,0.0,0.00651648081839085,2.27472257614136,0.0,9.08994293212891,3.69925904273987,0.0,0.0,2.0,3.15866279602051,0.136082768440247,7.41226863861084,0.0,5.05335521697998,0.0237545687705278,0.0,0.0,3.89306855201721,0.0,5.82879686355591,6.0,1.0,0.0,0.0,0.0,0.0,4.62664175033569,0.0,0.0,0.0,15.8790168762207,3.11371231079102 -InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,3.11111116409302,34.0,0.144337564706802,0.0,0.0,1.79999995231628,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.67120838165283,0.0,0.0,200.0,0.0,0.0,0.0320750139653683,0.0962250456213951,2.60760712623596,0.0,0.0,0.0,0.0185185186564922,0.0,60.0,0.0,1.0,0.0,1.6148077249527,0.0,0.0,8.0,0.0,0.0,1.03527474403381,0.0,0.0,0.0,387.989349365234,0.0,8.0,0.0,0.589121699333191,64.0,0.0,0.0,9.0,0.0,0.335167527198792,0.102062076330185,0.0,0.0,7.0,0.0,0.0823979601264,0.0,0.0,404.009490966797,3.0,1.0,2.00414514541626,0.0261891391128302,6.0,0.0,0.0721687823534012,453.287109375,4.0,0.0,0.5,0.0,327.250152587891,0.0,0.0,0.0,0.0,119.919326782227,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.864949405193329,7.73231601715088,1.0,0.0,3.96540641784668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.81999111175537,0.0,0.0,0.0,0.20412415266037,0.0,0.0,3.9318516254425,0.492799282073975,0.0,0.0,0.179152488708496,0.0,2.91228413581848,0.594861328601837,0.0,0.0,0.0,0.174792468547821,0.0,2.30209517478943,0.0,0.492799282073975,0.0,0.0,0.0,0.119434997439384,0.0,1.59538793563843,5.0,0.0,0.0,0.0,0.0,0.0,1.10517168045044,0.0,0.0,0.0,6.125,0.348461717367172 -InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,9.90397834777832,96.0,1.52387678623199,0.0,5.0,5.28979587554932,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.25141477584839,0.0,0.200000002980232,0.0,0.0,0.0,0.63245552778244,0.0,13.5734367370605,0.0,0.0,1429.05004882812,0.0,0.0,0.0240562614053488,0.462558060884476,7.7458233833313,0.0,0.0,0.0,0.0447789765894413,0.0,296.0,0.0,2.0,0.0,4.81777048110962,0.0,0.0882295519113541,31.3961486816406,0.0,0.0,3.47140550613403,0.0,0.0,0.0,1353.05261230469,0.0,24.7786617279053,0.0,2.40588784217834,888.0,0.0,0.0,32.2727813720703,0.0,1.60089433193207,0.0680413842201233,0.0,1.0,40.1422080993652,0.381571412086487,0.910751640796661,0.0,0.0,1533.67407226562,42.2249526977539,0.0,5.30713558197021,0.45286962389946,4.0,0.0,0.135508760809898,2049.28735351562,5.39231729507446,0.0,3.52267241477966,2.0,2320.94677734375,0.0,0.0,0.0,0.0,2265.66381835938,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.0,3.0,0.0,0.0,0.0,0.0,46.6100006103516,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.876177489757538,7.29205322265625,2.0,2.0,14.2187824249268,0.0,0.0,6.0,0.542907118797302,0.0,0.0,0.0,0.0,-0.286323249340057,0.0,15.8280630111694,0.0,-0.0641415268182755,0.0,1.10490465164185,0.0,0.0,10.082447052002,2.78817558288574,1.0,0.222382694482803,1.15230226516724,0.0,8.02384567260742,4.64399576187134,1.0,0.0,0.0,1.76410114765167,0.252697080373764,6.61249589920044,2.0,6.87403726577759,-0.224290192127228,0.0,0.0,2.22228002548218,0.0,5.21059322357178,3.0,0.0,0.0,0.0,0.0,0.0,4.04826259613037,0.0,0.0,0.0,19.0476188659668,2.64796280860901 -InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,6.96320009231567,88.0,1.99047183990479,0.0,2.0,3.99583768844604,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.74492192268372,0.0,0.0,0.0,0.0,0.0,0.5,0.0,11.2510347366333,0.0,0.0,990.059997558594,0.0360843911767006,0.0,0.0818603560328484,0.453836262226105,6.81867361068726,2.0,0.0,0.0,0.114694587886333,0.0,326.0,0.0,0.0,0.0,5.03118896484375,0.0,0.020833333954215,26.7566547393799,0.0,0.0,3.67008090019226,0.0,0.0,0.0962250456213951,1207.44067382812,0.0,24.3329582214355,0.0,2.44198513031006,676.0,0.0,0.0,33.6354637145996,0.0,1.7319929599762,0.272165536880493,0.0,0.0,30.5012989044189,0.0833333358168602,1.05641639232635,0.0,0.0,1369.88317871094,26.6618537902832,0.0,1.94455397129059,0.691300928592682,6.0,0.0,0.415355086326599,1816.08374023438,5.16992521286011,0.0,1.78201687335968,1.0,1636.10144042969,0.0,0.0,0.0,0.0,1359.87475585938,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.0,2.0,0.0,0.0,0.0,0.0,,3.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.845387399196625,3.76916909217834,0.0,1.0,7.94180536270142,0.0,0.0,2.0,0.420452952384949,0.0,0.0,0.0,0.0,-0.405461221933365,0.0,12.9578189849854,0.0,0.360099762678146,0.0,1.03025674819946,1.0,0.0,8.723876953125,2.09335231781006,0.0,-0.304866284132004,0.842056930065155,0.0,7.42801809310913,3.1781849861145,1.0,0.0,0.0,1.13996815681458,0.0833333358168602,5.9191722869873,0.0,4.05087852478027,0.23638890683651,0.0,0.0,1.31128811836243,0.0,4.6585807800293,3.0,0.0,0.0,0.0,0.0,0.0,3.6934642791748,0.0,0.0,1.0,14.4099721908569,2.60328769683838 -InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,5.91499996185303,70.0,0.785817086696625,0.0,0.0,3.81096410751343,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,9.74972629547119,0.0,0.0,415.059997558594,0.0,0.0,0.0240562614053488,0.53787088394165,4.80439043045044,0.0,0.0,0.0,0.0653127580881119,0.0,204.0,0.0,0.0,0.0,3.50465774536133,0.0,0.125400274991989,32.6944198608398,0.0,0.0,2.42682385444641,0.0,0.0,0.0,867.3154296875,0.0,20.7858657836914,0.0,1.11445260047913,394.0,0.0,0.0,30.4366092681885,0.0,0.699345469474792,0.0680413842201233,0.0,1.0,38.1765632629395,0.333333343267441,0.341015696525574,0.0,0.0,957.790771484375,22.3388557434082,0.0,1.03570473194122,0.161826550960541,6.0,0.0,0.184195280075073,1227.57019042969,4.90689039230347,0.0,1.66633629798889,0.0,1122.13122558594,0.0,0.0,0.0,0.0,770.507629394531,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,2.0,0.0,0.0,0.0,0.0,45.060001373291,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.837151050567627,1.65096366405487,0.0,1.0,6.4474196434021,0.0,0.0,0.0,0.352709263563156,0.0,0.0,0.0,0.0,-0.191585466265678,0.0,11.4222850799561,0.0,-0.0297609008848667,0.0,1.14693319797516,0.0,0.0,7.04091262817383,2.66405010223389,2.0,0.108924016356468,1.11230373382568,0.0,6.23216390609741,2.79942178726196,1.0,0.0,0.0,0.889656066894531,0.333333343267441,5.02725315093994,0.0,3.42391967773438,-0.0737990215420723,0.0,0.0,0.936864912509918,0.0,3.03359055519104,3.0,0.0,0.0,0.0,0.0,0.0,2.16881251335144,0.0,0.0,0.0,13.0666666030884,1.33240854740143 -InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,3.59999990463257,52.0,0.196418553590775,0.0,3.0,2.21453285217285,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.87793493270874,0.0,0.0,851.010009765625,0.0,0.0,0.0680413842201233,0.863500475883484,4.78990936279297,0.0,0.0,0.0,0.137754127383232,0.0,95.0,0.0,0.0,0.0,4.39344358444214,0.0,0.179115906357765,11.7744693756104,3.0,0.0,2.98719000816345,0.0,0.0,0.0,642.672729492188,0.0,11.3320922851562,0.0,2.15188241004944,150.0,0.0,0.0,15.6641836166382,0.0,1.3444105386734,0.0680413842201233,0.0,0.0,14.9962759017944,0.721124768257141,0.915320217609406,0.0,0.0,708.489624023438,11.3283681869507,0.0,2.88884544372559,0.174703046679497,0.0,0.0,0.175366476178169,915.533935546875,4.45943164825439,0.0,4.83966255187988,4.0,795.748779296875,0.0,0.0,0.0,0.0,469.149505615234,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,3.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.769012808799744,1.65096366405487,0.0,0.0,6.83080291748047,0.0,0.0,3.0,0.0752622708678246,0.0,0.0,0.0,0.0,-0.0240425206720829,0.0,8.43072128295898,0.0,-0.0120851658284664,0.0,0.993793487548828,4.0,0.0,5.10906076431274,1.83847367763519,0.0,-0.00141777843236923,1.52066850662231,0.0,4.80337953567505,2.72335362434387,0.0,0.0,0.0,1.88056206703186,0.232307806611061,3.35415959358215,0.0,2.77096581459045,-8.63958412082866e-05,0.0,0.0,1.93211650848389,0.0,2.6792049407959,0.0,0.0,0.0,0.0,0.0,0.0,1.46274888515472,0.0,0.0,0.0,9.09090900421143,1.04373681545258 -InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,6.96320009231567,86.0,1.007479429245,1.0,2.0,4.56599283218384,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.6315879821777,0.0,0.0,535.090026855469,0.0,0.0,0.0161374304443598,1.41261446475983,8.70742702484131,0.0,0.0,0.0,0.0614824593067169,0.0,247.0,0.111803397536278,0.0,0.0,7.02948188781738,0.0,0.112873218953609,55.5998229980469,0.0,0.0,4.97243309020996,0.0,0.0,0.0,1099.60949707031,0.0,38.3745613098145,0.0,3.59452939033508,612.0,0.0,0.0,53.8121948242188,0.0,1.83714950084686,0.0555555559694767,0.0,0.0,63.9124336242676,0.16666667163372,1.00972270965576,0.0,0.0,1237.93249511719,60.8240852355957,0.0,1.83426427841187,0.558323085308075,3.0,0.0,0.205950379371643,1656.39868164062,5.16992521286011,0.0,1.24957597255707,0.0,1641.51721191406,0.0,0.0,0.0,0.0,1381.26000976562,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,26.0,2.0,0.0,0.0,0.0,0.0,82.4800033569336,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.892308473587036,0.57235711812973,2.0,0.0,3.48040437698364,0.0,0.0,4.0,0.571382164955139,1.0,0.0,0.0,0.0,-0.443670034408569,0.0,13.7591485977173,0.0,0.329808801412582,0.0,1.80055010318756,0.0,0.0,8.41483306884766,3.35823965072632,3.0,-0.25175353884697,2.22813415527344,0.176776692271233,7.67812013626099,4.78171539306641,3.0,0.0,0.0,3.04332137107849,0.284517794847488,5.65634155273438,0.0,6.22201204299927,0.0662044435739517,0.0,0.0,3.2469265460968,0.0,4.40707874298096,1.0,0.0,0.0,0.0,0.0,0.0,3.02868127822876,0.0,0.0,0.0,16.0555553436279,1.80924606323242 -InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,8.39273357391357,116.0,1.78992223739624,0.0,0.0,5.78566741943359,0.0,0.0,1.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.75006055831909,0.0,0.0,0.0,1.706374168396,0.0,0.16666667163372,0.0,12.6327209472656,0.0,0.0,1094.06005859375,0.0,0.0,0.0555555559694767,0.706757128238678,6.98101139068604,0.0,0.0,0.0,0.0515406094491482,0.0,419.0,0.0134987309575081,2.0,0.0,5.14271450042725,0.0,0.0661965683102608,29.4150581359863,0.0,0.0,2.89777374267578,0.0,0.0,0.0,1224.83715820312,0.00389674794860184,27.0740013122559,0.0,2.00633978843689,1252.0,0.0,0.0,42.9639701843262,0.0,1.20643925666809,0.16666667163372,0.0,0.0,38.8159103393555,0.5,0.56406170129776,0.0,0.0,1398.60314941406,42.4468231201172,0.0,2.34158778190613,0.29854542016983,10.0,0.0,0.207630321383476,1875.19946289062,5.52356195449829,0.0,2.70870018005371,1.0,1855.22973632812,0.0,0.0,0.0,0.200000002980232,1701.35424804688,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,33.0,2.0,0.0,0.0,0.0,0.0,41.8199996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.799115002155304,7.73910045623779,1.0,1.0,13.9592924118042,0.0,0.0,3.0,0.534758746623993,0.0,0.0,1.81076502799988,0.0,-0.315618097782135,0.0,17.0351696014404,0.0,0.0860730707645416,0.0,2.67215824127197,1.0,0.0,10.7698755264282,3.6280472278595,0.0,0.00443347822874784,0.927522778511047,0.288675129413605,10.6620225906372,5.85896444320679,1.0,0.0,3.0,1.21761894226074,0.497890949249268,7.0639533996582,0.0,8.01988983154297,-0.175160065293312,0.0,0.0,1.21314382553101,0.117851130664349,6.11358737945557,8.0,0.0,0.0,0.0,0.0,0.0,4.64497089385986,0.0,0.0,0.0,19.3263893127441,2.73689436912537 -InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,8.0222225189209,104.0,1.27455353736877,0.0,0.0,5.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.37222766876221,0.0,0.25,0.0,0.0,0.0,0.0,0.0,11.2339496612549,0.0,0.0,541.070007324219,0.0,0.0,0.0518340393900871,0.539568066596985,6.13524007797241,1.0,0.0,0.0,0.075598880648613,0.0,408.0,0.0,1.0,0.0,4.40555047988892,0.0,0.0397772379219532,33.9857559204102,0.0,0.0,2.74128437042236,0.0,0.0,0.0,1115.69921875,0.0,26.4442329406738,0.0,1.67415964603424,1020.0,0.0,0.0,39.0816497802734,0.0,1.02911341190338,0.151374712586403,0.0,0.0,40.0517578125,0.0,0.438368439674377,0.0,0.0,1262.02917480469,39.5063323974609,0.0,0.0,0.189631953835487,11.0,0.0,0.317625373601913,1647.515625,5.39231729507446,0.0,0.0,0.0,1555.09802246094,0.0,0.0,0.0,0.0,1260.04211425781,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,0.0,0.0,0.0,0.0,0.0,61.689998626709,5.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.745951771736145,4.9417290687561,1.0,2.0,12.8046846389771,0.0,0.0,0.0,0.466754287481308,0.0,0.0,0.0,0.0,-0.269379913806915,0.0,15.4054126739502,0.0,0.21894645690918,0.0,1.59969234466553,0.0,0.0,9.96923446655273,3.00305604934692,1.0,-0.349236398935318,0.82417219877243,0.0,9.14257907867432,5.14320707321167,0.0,0.0,2.0,0.906366407871246,0.235702261328697,6.93541383743286,1.0,6.05717945098877,0.270592927932739,0.0,0.0,0.894934296607971,0.0,5.85111379623413,7.0,0.0,0.0,0.0,0.0,0.0,3.80189442634583,0.0,0.0,0.0,17.3553714752197,2.36154246330261 -InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,6.07438039779663,76.0,1.15188384056091,0.0,1.0,5.26446294784546,0.0,0.0,0.0,0.600000023841858,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.944940805435181,0.0,0.0,0.0,11.5337657928467,0.0,0.0,1281.06005859375,0.0,0.0,0.020833333954215,1.55484712123871,6.87216854095459,4.0,0.0,0.0,0.0452491343021393,0.0,196.0,0.25,0.0,0.0,5.66419172286987,0.0,0.0,23.9276924133301,1.0,0.0,2.72152900695801,0.0,0.0,0.0,1134.984375,0.0,21.0014228820801,0.0,1.92604613304138,452.0,0.0,0.0,29.411584854126,0.0,1.23251724243164,0.0680413842201233,0.0,0.0,24.499979019165,1.99859499931335,0.858242869377136,0.0,0.0,1250.59533691406,28.7498378753662,0.0,1.08712863922119,0.506593585014343,0.0,0.0,0.144337564706802,1630.1513671875,5.0,0.0,3.76471042633057,0.0,1489.47106933594,0.0,0.0,0.0,2.3676643371582,1391.44189453125,0.375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,19.0,5.0,0.0,0.0,0.0,0.0,,0.0,4.0612621307373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.772924661636353,0.0,0.0,1.0,0.944940805435181,0.0,0.0,5.0,0.328258574008942,0.0,0.0,0.16666667163372,0.0,-0.335463553667068,0.0,12.1817979812622,0.0,0.381152480840683,0.0,2.17303252220154,2.0,0.0,7.44200134277344,1.77000296115875,0.0,-0.371913105249405,1.01815342903137,0.353553384542465,7.26689052581787,3.24501752853394,0.0,0.0,0.0,1.47036910057068,0.0,4.17532110214233,0.0,3.7614369392395,0.259397923946381,0.0,0.0,1.46226322650909,0.0,3.71286463737488,0.0,0.0,0.0,0.0,0.0,0.0,2.59263896942139,0.0,0.0,1.0,14.0625,1.95772755146027 -InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,8.44444465637207,94.0,1.07108044624329,0.0,1.0,4.4963264465332,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.67872285842896,0.0,0.200000002980232,0.0,0.0,0.0,1.09204828739166,0.0,12.5967149734497,0.0,0.0,1301.05004882812,0.0,0.0,0.0240562614053488,0.65088826417923,6.38655233383179,0.0,0.0,0.0,0.0588708110153675,0.0,244.0,0.0,2.0,0.0,4.63630247116089,0.0,0.153112486004829,23.4578647613525,0.0,0.0,3.14649605751038,0.0,0.0,0.0,1216.58874511719,0.0,22.4911079406738,0.0,2.18896913528442,754.0,0.0,0.0,30.4872283935547,0.0,1.27129185199738,0.0680413842201233,0.0,1.0,36.760066986084,1.71250033378601,0.611510455608368,0.0,0.0,1395.40124511719,38.1515693664551,0.0,4.37438154220581,0.249587744474411,4.0,0.0,0.175366476178169,1912.32104492188,5.32192802429199,0.0,8.94667816162109,1.0,2129.93041992188,0.0,0.0,0.0,0.0,2010.90954589844,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,32.0,5.0,0.0,0.0,0.0,0.0,55.8400001525879,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.79919421672821,2.31898379325867,2.0,2.0,8.05601978302002,0.0,0.0,4.0,0.675135433673859,0.0,0.0,0.0,0.0,-0.401711314916611,0.0,15.2840929031372,0.0,-0.046521820127964,0.0,1.35748136043549,1.0,0.0,9.43395805358887,3.47563576698303,0.0,0.33311465382576,1.35819792747498,0.0,8.05078029632568,5.68105602264404,2.0,0.0,0.0,2.019127368927,0.472972095012665,6.62723159790039,2.0,8.44493675231934,-0.333760142326355,0.0,0.0,2.47780919075012,0.0,5.11328125,3.0,0.0,0.0,0.0,0.0,0.0,3.59598755836487,0.0,0.0,0.0,18.0499992370605,2.13680672645569 -InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,7.34999990463257,72.0,1.03473269939423,0.0,0.0,5.77777767181396,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,0.0,0.0,0.5,0.0,9.58385372161865,0.0,0.0,721.049987792969,0.0,0.0,0.0277777779847383,0.44160071015358,4.75847434997559,0.0,0.0,0.0,0.0237628296017647,0.0,238.0,0.0,0.0,0.0,3.31377935409546,0.0,0.0,18.6289024353027,0.0,0.0,1.65579080581665,0.0,0.0,0.0,782.190612792969,0.0,18.1595726013184,0.0,0.960492789745331,500.0,0.0,0.0,23.237943649292,0.0,0.639119148254395,0.0833333358168602,0.0,1.0,20.6575717926025,0.512992799282074,0.280723690986633,0.0,0.0,842.194885253906,18.3806686401367,0.0,2.96148872375488,0.151393130421638,6.0,0.0,0.117851130664349,1031.74621582031,5.0,0.0,1.81985867023468,0.0,935.954772949219,0.0,0.0,0.0,0.0,803.711669921875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,3.0,0.0,0.0,0.0,0.0,57.4199981689453,2.0,0.16666667163372,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.973190546035767,4.32963848114014,0.0,1.0,6.45510816574097,0.0,0.0,0.0,0.436180055141449,0.0,0.0,0.0,0.0,-0.383918553590775,0.0,11.9662551879883,0.0,0.294630765914917,0.0,1.10517168045044,0.0,0.0,7.61339235305786,1.53058302402496,0.0,-0.179339334368706,0.40736648440361,0.0,6.61897611618042,1.89444768428802,1.0,0.0,0.0,0.394677221775055,0.0,4.47630262374878,0.0,2.42195320129395,0.0879173949360847,0.0,0.0,0.419073104858398,0.0,3.18331098556519,4.0,0.0,0.0,0.0,0.0,0.0,2.54541063308716,0.0,0.0,0.0,14.0625,1.54065799713135 -InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,5.96982145309448,90.0,1.06855046749115,0.0,0.0,4.26666688919067,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,1.31037068367004,1.0,1.0,0.0,12.2618455886841,0.0,0.0,1063.06005859375,0.0,0.0,0.0240562614053488,1.76937770843506,6.32492589950562,1.0,0.0,0.0,0.0491262935101986,0.0,248.0,0.272833198308945,1.0,0.0,5.79555225372314,0.0,0.288575828075409,34.0465621948242,0.0,0.0,3.19294619560242,0.0,0.0,0.0,977.977600097656,0.0833333358168602,30.0952663421631,0.0,1.76651644706726,622.0,0.0,1.0,40.2879829406738,0.0,1.22604632377625,0.0680413842201233,0.0,0.0,40.314338684082,1.89207994937897,0.592036783695221,0.0,0.0,1108.44079589844,37.6660423278809,0.0,3.66545391082764,0.33039590716362,5.0,0.0,0.150174587965012,1537.60034179688,5.16992521286011,0.0,3.71132397651672,0.0,1455.75073242188,0.0,0.0,0.0,2.17637634277344,1159.6171875,0.444444447755814,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,27.0,5.0,0.0,0.0,0.0,0.0,57.3699989318848,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.791192770004272,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,3.0,0.471000880002975,0.0,0.0,1.31037068367004,0.0,-0.453077703714371,0.0,13.9746913909912,0.0,0.407260537147522,0.0,2.83950853347778,0.0,0.0,8.21547412872314,4.54256200790405,1.0,-0.195565566420555,2.02742528915405,0.465451836585999,8.33525562286377,5.17491149902344,2.0,0.0,0.0,2.00426173210144,0.550863802433014,6.03379964828491,1.0,6.12032604217529,-0.0654670000076294,0.0,0.0,2.23486733436584,0.144337564706802,3.7203311920166,3.0,0.0,0.0,0.0,0.0,0.0,2.9945707321167,0.0,0.0,0.0,16.0555553436279,1.77472567558289 -InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,9.08734703063965,122.0,2.2046582698822,0.0,5.0,5.01925945281982,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.685006737709045,0.0,0.0,0.0,1.14471423625946,0.0,0.0,0.0,14.2600069046021,0.0,0.0,1657.05004882812,0.0559016987681389,0.0,0.099381260573864,0.928746819496155,8.49998664855957,2.0,0.0,0.0,0.0869406387209892,0.0,456.0,0.0625,2.0,0.0,6.5637903213501,0.0,0.100592233240604,33.1527061462402,0.0,0.365148365497589,4.73718118667603,0.0,0.0,0.144337564706802,1720.64086914062,0.020833333954215,29.308837890625,0.25,3.21455359458923,1341.0,0.0,1.0,40.4543762207031,0.0,2.22136640548706,0.287457466125488,0.0,1.0,39.2329559326172,0.0,1.28171324729919,0.0,0.0,1991.37036132812,36.9735794067383,0.0,0.0,0.766956984996796,10.0,0.0,0.244320973753929,2708.82958984375,5.58496236801147,0.0,0.0,2.0,2660.06323242188,0.0,1.0,0.0,0.0,2493.31762695312,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,34.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,1.0,0.0,0.0,0.874534785747528,25.4285526275635,0.0,0.0,12.8416290283203,0.0,0.0,1.0,0.294212251901627,0.0,0.0,5.84407377243042,0.0,-0.133300393819809,0.0,16.8302154541016,0.0,-0.0021117920987308,0.0,1.45105040073395,0.0,0.0,11.7162752151489,3.41798567771912,1.0,-0.0507647804915905,1.75826609134674,0.102062076330185,10.0700387954712,5.31826782226562,0.0,0.0,0.0,2.29368257522583,0.216506347060204,8.53117275238037,0.0,6.4819278717041,0.0489035360515118,0.0,0.0,2.4710488319397,0.0510310381650925,6.69637727737427,9.0,0.0,0.0,0.0,0.0,0.0,5.12962818145752,0.0,0.0,0.0,18.7810649871826,3.20806431770325 -InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,8.58950614929199,122.0,2.07380795478821,0.0,0.0,6.04640102386475,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.04042720794678,0.0,0.5,0.0,1.38199138641357,0.0,0.816496610641479,0.0,12.9284105300903,0.0,0.0,744.090026855469,0.0,0.0,0.0464116781949997,0.733419120311737,6.94492292404175,0.0,0.0,0.0,0.0607335232198238,0.0,535.0,0.0134987309575081,1.0,0.0,5.08771133422852,0.0,0.0871115773916245,39.6767501831055,0.0,0.0,3.10441184043884,0.0,0.0,0.0,1192.13110351562,0.00449957698583603,31.0220146179199,0.0,1.81282818317413,1565.0,0.0,0.0,50.8040962219238,0.0,1.19936168193817,0.151374712586403,0.0,0.0,50.5209350585938,0.0,0.543087422847748,0.0,0.0,1363.19921875,41.1273612976074,0.0,1.02598559856415,0.304241746664047,8.0,0.0,0.268025726079941,1837.49987792969,5.58496236801147,0.0,1.61683428287506,1.0,1791.27563476562,0.0,0.0,0.0,0.0833333358168602,1477.74194335938,0.5,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,35.0,1.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.891068935394287,4.55375957489014,3.0,1.0,12.6744508743286,0.0,0.0,2.0,0.851589143276215,1.0,0.0,1.24473977088928,0.0,-0.439231991767883,0.0,17.9054126739502,0.0,-0.0518971160054207,0.0,2.8900158405304,1.0,0.0,11.163722038269,4.80073833465576,1.0,0.075936384499073,1.11066746711731,0.288675129413605,11.1928215026855,5.08550453186035,2.0,0.0,3.0,1.081822514534,0.786566078662872,8.01730346679688,1.0,7.05280017852783,-0.0255056992173195,0.0,0.0,1.20987808704376,0.144337564706802,5.52457904815674,6.0,0.0,0.0,0.0,0.0,0.0,4.73503637313843,0.0,0.0,0.0,20.3136005401611,2.91460776329041 -InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,5.02422142028809,60.0,0.663434386253357,,1.0,3.32409977912903,0.0,,,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,2.40685200691223,,0.0,0.0,0.0,,0.0,,8.60137176513672,0.0,0.0,328.040008544922,0.0,,0.0240562614053488,0.472573101520538,4.60340785980225,0.0,,0.0,0.0653127580881119,,155.0,0.0,0.0,0.0,3.29439663887024,0.0,0.107142858207226,29.559965133667,0.0,0.0,2.21659779548645,0.0,,0.0,780.319885253906,0.0,17.5679378509521,0.0,1.07499957084656,262.0,,0.0,26.1910629272461,,0.706988573074341,0.0680413842201233,,0.0,32.6824417114258,0.0,0.341370403766632,0.0,0.0,855.311401367188,18.1761169433594,0.0,1.14297616481781,0.169737562537193,6.0,,0.184195280075073,1078.45239257812,4.70043992996216,,0.934275984764099,1.0,948.019287109375,,0.0,,0.0,621.462097167969,0.5,0.0,,,0.0,0.0,0.0,,0.0,0.0,16.0,1.0,,0.0,,,32.5900001525879,3.0,0.0,,,0.0,,0.0,0.0,,1.0,0.809719264507294,2.14426136016846,1.0,1.0,7.57937431335449,,,1.0,0.186987280845642,0.0,0.0,0.0,,-0.0831747055053711,,9.84493541717529,,-0.00109663745388389,0.0,0.964203774929047,0.0,,6.13022899627686,1.94286894798279,,-0.022501839324832,0.960093557834625,0.0,5.38276815414429,2.12706422805786,,,,0.797893106937408,0.16666667163372,4.13940525054932,,2.76955556869507,0.0105084888637066,,,0.88656210899353,0.0,2.60883259773254,3.0,,0.0,,,0.0,2.00753474235535,,,,11.0769233703613,1.16523063182831 -InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,12.1427717208862,142.0,2.32803773880005,0.0,1.0,7.57119989395142,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.81609010696411,0.0,0.0,0.0,1.36134612560272,0.0,0.825481832027435,0.0,15.9872226715088,0.0,0.0,1589.08996582031,0.0,0.0,0.0555555559694767,0.684409618377686,8.39499950408936,0.0,0.0,0.0,0.0613085217773914,0.0,668.0,0.0134987309575081,4.0,0.0,5.7998948097229,0.0,0.127899244427681,37.3239860534668,0.0,0.0,3.86300849914551,0.0,0.0,0.0,1548.13269042969,0.00449957698583603,34.8451194763184,0.0,2.43346571922302,2512.0,0.0,0.0,50.6835289001465,0.0,1.55989801883698,0.16666667163372,0.0,0.0,52.4173965454102,0.355689316987991,0.764832019805908,0.0,0.0,1767.92236328125,53.022144317627,0.0,3.95035934448242,0.381192266941071,10.0,0.0,0.196817278862,2355.9296875,5.85798120498657,0.0,4.21094274520874,0.0,2468.00170898438,0.0,0.0,0.0,0.317323595285416,2231.24951171875,0.5,0.0,0.0,0.0,0.0,0.57235711812973,0.0,0.0,1.0,0.0,44.0,3.0,0.0,0.0,0.0,0.0,69.4800033569336,4.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.892799735069275,8.61584568023682,1.0,3.0,15.8731393814087,0.0,0.0,3.0,0.818706035614014,0.0,0.0,1.69659698009491,0.0,-0.407630890607834,0.0,21.4409465789795,0.0,-0.061580378562212,0.0,2.58726644515991,0.0,0.0,13.7734050750732,4.7967700958252,0.0,0.0359046123921871,1.31620895862579,0.288675129413605,12.4442749023438,6.49916553497314,3.0,0.0,3.0,1.49905526638031,0.770685791969299,9.49330711364746,1.0,8.71041011810303,0.20310840010643,0.0,0.0,1.612144947052,0.144337564706802,7.18378400802612,8.0,0.0,0.0,0.0,0.0,0.0,5.76849460601807,0.0,0.0,0.0,25.2622222900391,3.61281490325928 -InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,6.55401659011841,68.0,0.743387579917908,0.0,4.0,3.81096410751343,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.53277564048767,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.95490550994873,0.0,0.0,1234.0400390625,0.0,0.0,0.0240562614053488,0.433186739683151,5.9418625831604,2.0,0.0,0.0,0.0625831782817841,0.0,207.0,0.0,0.0,0.0,4.15121936798096,0.0,0.0984704121947289,16.8544330596924,1.0,0.0,2.90400981903076,0.0,0.0,0.0,874.467224121094,0.0,16.3292026519775,0.0,1.98200595378876,390.0,0.0,0.0,21.6302623748779,0.0,1.24642074108124,0.0555555559694767,0.0,0.0,22.3257579803467,0.421716332435608,0.787663698196411,0.0,0.0,963.383728027344,20.9344120025635,0.0,3.18555998802185,0.294696837663651,0.0,0.0,0.189678534865379,1234.15881347656,4.90689039230347,0.0,3.28384494781494,4.0,1230.81616210938,0.0,0.0,0.0,0.0,967.309692382812,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,3.0,0.0,0.0,0.0,0.0,,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.733306705951691,2.02732348442078,0.0,1.0,5.19102096557617,0.0,0.0,5.0,0.266136974096298,0.0,0.0,0.0,0.0,-0.200005933642387,0.0,11.2591485977173,0.0,0.186295419931412,0.0,0.811611413955688,3.0,0.0,7.18507051467896,1.81854486465454,0.0,-0.198853492736816,0.963741898536682,0.0,5.88675594329834,3.08989310264587,0.0,0.0,0.0,1.29813599586487,0.19245009124279,4.45997476577759,0.0,3.77645373344421,0.0895030573010445,0.0,0.0,1.38711190223694,0.0,3.71103000640869,0.0,0.0,0.0,0.0,0.0,0.0,2.44783616065979,0.0,0.0,0.0,13.0666666030884,1.82431471347809 -InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,9.83364868164062,82.0,0.603553414344788,2.0,5.0,8.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,16.7507877349854,0.0,0.0,1258.09997558594,0.0,0.0,0.0,4.38178062438965,14.4787397384644,0.0,0.0,0.0,0.0,0.0,282.0,0.670820415019989,0.0,0.0,15.9270429611206,0.0,0.0,57.9097175598145,0.0,0.0,13.5658483505249,0.0,0.0,0.0,1357.98132324219,0.0,55.9487342834473,0.0,13.7110996246338,792.0,0.0,0.0,74.1847991943359,0.0,11.2262506484985,0.0,0.0,0.0,61.4398422241211,0.711378633975983,12.0262660980225,0.0,0.0,1475.92126464844,67.8181686401367,0.0,4.36259603500366,6.70454072952271,0.0,0.0,0.0,1821.19775390625,5.24792766571045,0.0,0.0,0.0,1820.50048828125,0.0,0.0,0.0,0.0,1649.79467773438,0.5,0.0,0.0,0.0,0.0,1.44224953651428,0.0,0.0,0.0,0.0,24.0,4.0,0.0,0.0,0.0,0.0,171.320007324219,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.882901430130005,1.89464569091797,0.0,0.0,0.0,0.0,0.0,8.0,0.595385253429413,0.0,0.0,0.0,0.0,-0.470932185649872,0.0,14.7781744003296,0.0,0.397346585988998,0.0,1.85355341434479,0.0,0.0,8.94974708557129,2.87132024765015,0.0,-0.366467952728271,6.58407163619995,0.353553384542465,7.47487354278564,4.62132024765015,4.0,0.0,0.0,11.3550128936768,0.0,4.97487354278564,0.0,3.32582521438599,0.186016753315926,0.0,0.0,11.9540205001831,0.0,4.10615539550781,0.0,0.0,0.0,0.0,0.0,0.0,1.78033006191254,0.0,0.0,2.0,19.0,1.29549515247345 -InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,7.34999990463257,70.0,0.478822350502014,0.0,1.0,5.77777767181396,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20884418487549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.8436946868896,0.0,0.0,721.059997558594,0.0,0.0,0.0,1.22461128234863,7.03632116317749,0.0,0.0,0.0,0.0,0.0,193.0,0.0,0.0,0.0,6.14688587188721,0.0,0.444055199623108,46.4004707336426,0.0,0.0,3.87249732017517,0.0,0.0,0.0,1268.05029296875,0.0,25.0254306793213,0.0,2.69311714172363,478.0,0.0,0.0,43.0775604248047,0.0,1.10713028907776,0.0,0.0,1.0,53.3813018798828,1.88988161087036,0.616293370723724,0.0,0.0,1361.08178710938,44.2185325622559,0.0,0.800000011920929,0.492122799158096,1.0,0.0,0.0,1662.412109375,5.0,0.0,6.10283517837524,2.0,1628.32788085938,0.0,0.0,0.0,0.0,1375.48559570312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,4.0,0.0,0.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.735301077365875,0.0,1.0,3.0,2.17637634277344,0.0,0.0,5.0,0.303102254867554,0.0,0.0,0.0,0.0,-0.192894443869591,0.0,12.8783149719238,0.0,0.101045526564121,0.0,1.58251559734344,2.0,0.0,7.26863193511963,3.04986238479614,3.0,-0.0436875633895397,2.4761700630188,0.0,6.84131908416748,4.11481142044067,0.0,0.0,0.0,3.21433639526367,0.536491930484772,4.41208791732788,1.0,3.35990405082703,-0.0335948430001736,0.0,0.0,2.6402428150177,0.0,3.13549852371216,0.0,0.0,0.0,0.0,0.0,0.0,1.10313367843628,0.0,0.0,1.0,16.0,0.70104455947876 -InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,6.84000015258789,104.0,2.08330392837524,0.0,0.0,3.44250011444092,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.29643678665161,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.675443649292,0.0,0.0,520.059997558594,0.0,0.0,0.0655555576086044,0.571664392948151,6.58302116394043,0.0,0.0,0.0,0.100771859288216,0.0,372.0,0.0,2.0,0.0,4.8213062286377,0.0,0.123358629643917,36.8654594421387,0.0,0.0,3.36758232116699,0.0,0.0,0.0,1337.90588378906,0.0,27.2881927490234,0.0,2.1705105304718,852.0,0.0,0.0,39.8564071655273,0.0,1.30794787406921,0.25,0.0,0.0,45.4246215820312,0.0,0.587034225463867,0.0,0.0,1548.69799804688,42.3315277099609,0.0,0.0,0.321749895811081,10.0,0.0,0.359116762876511,2093.9970703125,5.32192802429199,0.0,0.0,0.0,2063.58349609375,0.0,0.0,0.0,0.0,1622.25720214844,0.454545468091965,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,0.0,0.0,0.0,,6.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.802318096160889,6.70422315597534,2.0,0.0,12.4174356460571,0.0,0.0,0.0,0.205220639705658,4.0,0.0,0.0,0.0,-0.0579583048820496,0.0,13.9493827819824,0.0,-0.0761639997363091,0.0,1.07690334320068,0.0,0.0,9.75401973724365,2.88035488128662,2.0,-0.050009161233902,1.19823515415192,0.0,8.52605056762695,4.62608289718628,0.0,0.0,0.0,1.44020092487335,0.328532844781876,7.38314485549927,0.0,6.07457494735718,0.0303353201597929,0.0,0.0,1.44028222560883,0.0,6.09181356430054,8.0,0.0,0.0,0.0,0.0,0.0,4.80068922042847,0.0,0.0,0.0,14.9173555374146,2.78136515617371 -InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,7.92000007629395,116.0,1.59969186782837,0.0,0.0,4.9886622428894,0.908560276031494,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,6.35979080200195,0.0,3.1143274307251,0.0,0.0,0.0,0.0,0.0,13.5449914932251,0.0,0.0,1175.10998535156,0.0,0.0,0.020833333954215,1.35506510734558,7.52378988265991,0.0,0.0,0.0,0.0460156425833702,0.0,275.0,0.0417188480496407,0.0,0.0,6.34162855148315,0.0,0.310302168130875,35.2145195007324,0.0,0.0,3.63772749900818,0.0,0.0,0.0,1601.95385742188,0.0139062823727727,34.9408378601074,0.56462162733078,2.70903849601746,1042.0,0.0,0.0,45.5904998779297,0.0,1.62452936172485,0.0555555559694767,0.0,1.0,48.3741340637207,1.88988161087036,0.939735293388367,0.0,0.0,1880.13195800781,58.9513359069824,0.0,1.60000002384186,0.491517186164856,6.0,0.0,0.124002821743488,2746.41015625,5.52356195449829,0.0,7.77664518356323,2.0,3009.93505859375,0.0,0.0,0.0,0.0,2990.80493164062,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,39.0,4.0,0.0,0.0,0.0,0.0,140.059997558594,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.804620862007141,0.5,0.0,0.0,5.60793161392212,0.0,0.0,4.0,0.37146258354187,0.0,0.0,0.0,0.0,-0.0953986644744873,0.0,18.1103668212891,0.0,-0.0313447676599026,0.0,3.33808398246765,2.0,0.0,10.3738040924072,5.45274448394775,0.0,0.0448005571961403,2.14605331420898,0.288675129413605,10.9928312301636,7.7232494354248,0.0,0.0,0.0,2.999183177948,1.05515933036804,7.02354145050049,6.0,11.4156951904297,-0.0466497465968132,0.0,0.0,3.39197254180908,0.144337564706802,5.75495624542236,2.0,0.0,0.0,0.0,0.0,0.0,4.68422794342041,0.0,0.0,0.0,21.043478012085,3.88191843032837 -InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,9.0,136.0,2.08709526062012,,1.0,5.51770114898682,0.0,,0.0,0.875,0.0,0.0,,0.0,1.0,0.0,,0.16666667163372,5.31624794006348,,0.0,0.0,2.38249540328979,,0.534522473812103,,16.1278419494629,0.512891709804535,0.0,1654.05004882812,0.407229274511337,,0.584890842437744,1.76344215869904,9.14603614807129,0.0,,0.16666667163372,0.644676744937897,,644.0,0.16666667163372,1.0,0.0,7.95922899246216,0.547409534454346,0.193447262048721,43.7489128112793,2.0,0.0,4.81392240524292,0.0,,0.496193736791611,1666.56994628906,0.0962250456213951,33.5639343261719,0.0,3.14340925216675,1945.0,,1.0,51.7153396606445,,2.2006471157074,1.1257266998291,,0.0,41.5564880371094,0.5,1.0022120475769,0.0,0.0,1928.92138671875,44.7920532226562,0.0,2.66794109344482,0.467383503913879,12.0,,1.37706232070923,2411.59497070312,5.70043992996216,,3.33362126350403,0.0,2218.34399414062,,0.0,,2.0,2065.16577148438,0.466666668653488,0.0,,,0.0,0.200000002980232,0.0,,1.0,0.0,34.0,2.0,,0.0,,,35.5299987792969,3.0,0.0,,,0.0,,0.0,0.0,,0.0,0.675468266010284,13.4274263381958,2.0,2.0,16.5227203369141,,,3.0,0.444388508796692,0.0,0.0,1.5474466085434,,-0.260513782501221,,18.7338409423828,,0.089429996907711,0.0,2.38108277320862,2.0,0.0,12.3750476837158,3.77821469306946,,-0.0248885825276375,2.27008318901062,0.16666667163372,11.7762222290039,5.5912127494812,,,,2.46572494506836,0.282117545604706,8.62395191192627,1.0,7.23982620239258,-0.0457441247999668,,,2.89146399497986,0.136082768440247,7.03526210784912,9.0,0.0,0.0,,,0.0,5.55336618423462,,,,20.7270412445068,3.16624927520752 -InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,7.05078125,108.0,1.37566339969635,0.0,5.0,4.73338222503662,0.0,0.0,1.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.844213604927063,0.0,0.0,0.0,13.8732557296753,0.0,0.0,1884.05004882812,0.0559016987681389,0.0,0.067306250333786,2.06355404853821,7.83930349349976,2.0,0.0,0.0,0.0709031298756599,0.0,376.0,0.305901706218719,1.0,0.0,7.28543949127197,0.0,0.849341630935669,30.5671863555908,1.0,0.0,4.57131814956665,0.0,0.0,0.144337564706802,1471.42553710938,0.450818985700607,25.4747428894043,0.0,2.66143131256104,963.0,0.0,1.0,38.2844696044922,0.0,1.82313895225525,0.185395404696465,0.0,1.0,35.4500503540039,1.5,1.1090407371521,0.0,0.0,1678.77221679688,28.3326835632324,0.0,5.41495227813721,0.602760791778564,5.0,0.0,0.193289935588837,2317.80737304688,5.39231729507446,0.0,0.948683321475983,2.0,2112.4228515625,0.0,0.0,0.0,4.24264049530029,1785.0439453125,0.454545468091965,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,29.0,3.0,0.0,0.0,0.0,0.0,,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.966881990432739,9.97135829925537,0.0,0.0,6.61037969589233,0.0,0.0,4.0,0.268169939517975,0.0,0.0,5.46608877182007,0.0,-0.138427585363388,0.0,15.5102252960205,0.0,-0.0216099880635738,0.0,2.67547678947449,0.0,0.0,9.80044364929199,5.18705177307129,1.0,0.0330466330051422,3.23851037025452,0.375,9.8298397064209,5.41288042068481,0.0,0.0,0.0,3.0693359375,1.43566012382507,7.26439476013184,0.0,6.30896711349487,-0.00495807779952884,0.0,0.0,3.17492485046387,0.853553414344788,4.77535533905029,4.0,0.0,0.0,0.0,0.0,0.0,3.55136680603027,0.0,0.0,0.0,17.3553714752197,2.27266907691956 -InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,5.78000020980835,102.0,1.86952304840088,0.0,5.0,2.88000011444092,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,1.5,0.0,0.0,0.0,11.7990818023682,0.0,0.0,954.070007324219,0.0975683629512787,0.0,0.113880850374699,0.781547605991364,6.8778018951416,2.0,0.0,0.0,0.136699184775352,0.0,286.0,0.0294627826660872,1.0,0.0,5.35858964920044,0.0,0.100940354168415,37.0544090270996,0.0,0.0,3.77241659164429,0.0,0.0,0.269337564706802,1334.40026855469,0.00850517302751541,27.4227561950684,0.0,2.91507625579834,660.0,0.0,0.0,41.9586868286133,0.0,1.63957619667053,0.330660581588745,0.0,1.0,39.6925430297852,0.0,1.09604012966156,0.0,0.0,1578.75598144531,52.5285339355469,0.0,0.0,0.55140894651413,5.0,0.0,0.415894269943237,2251.54858398438,5.24792766571045,0.0,0.0,1.0,2078.9697265625,0.0,0.0,0.0,0.0,1976.88977050781,0.444444447755814,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,,3.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.637939214706421,7.40685415267944,0.0,0.0,8.03965854644775,0.0,0.0,3.0,0.556942045688629,0.0,0.0,3.43578338623047,0.0,-0.32766792178154,0.0,13.2946825027466,0.0,-0.036921925842762,0.0,1.45614206790924,0.0,0.0,9.19510746002197,3.19980955123901,2.0,0.112313844263554,1.46335124969482,0.102062076330185,8.42608737945557,5.90913867950439,2.0,0.0,0.0,2.32610321044922,0.260110020637512,6.98735857009888,0.0,7.26711702346802,-0.00995723810046911,0.0,0.0,2.4907500743866,0.0416666679084301,6.16994380950928,3.0,0.0,0.0,0.0,0.0,0.0,3.9836163520813,0.0,0.0,0.0,13.9591836929321,2.98522782325745 -InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,6.25,82.0,0.984835684299469,1.0,0.0,4.0,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.65096366405487,0.0,0.5,0.0,0.0,1.0,0.825481832027435,0.0,11.2868919372559,0.0,0.0,569.080017089844,0.0,0.0,0.0240562614053488,1.22706735134125,7.13374519348145,0.0,0.0,0.0,0.0446354746818542,0.0,233.0,0.111803397536278,1.0,0.0,6.25799083709717,0.0,0.0480260848999023,33.0105018615723,0.0,0.0,4.47626686096191,0.0,0.0,0.0,796.617309570312,0.0,32.4600944519043,0.0,2.09586048126221,540.0,0.0,0.0,41.1643333435059,0.0,1.16360104084015,0.0680413842201233,0.0,0.0,37.6506958007812,0.516459047794342,0.720294833183289,0.0,0.0,900.247680664062,31.6485385894775,0.0,2.07639455795288,0.413613945245743,5.0,0.0,0.155437618494034,1205.74035644531,5.08746290206909,0.0,2.36193585395813,0.0,1163.7509765625,0.0,0.0,0.0,0.0,913.38818359375,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,25.0,3.0,0.0,0.0,0.0,0.0,103.730003356934,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.829289317131042,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,1.0,0.470208436250687,0.0,0.0,0.0,0.0,-0.380379468202591,0.0,13.0520420074463,0.0,0.348315328359604,0.0,1.83601915836334,0.0,0.0,7.9148325920105,3.5762243270874,0.0,-0.233015611767769,2.21410799026489,0.176776692271233,7.28612422943115,4.84273242950439,3.0,0.0,0.0,2.25105738639832,0.232307806611061,5.68915414810181,2.0,4.54367780685425,-0.00694260140880942,0.0,0.0,1.68820190429688,0.0,3.9424901008606,3.0,0.0,0.0,0.0,0.0,0.0,2.40138983726501,0.0,0.0,0.0,15.0588235855103,1.72493016719818 -InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,6.47750854492188,62.0,0.597758710384369,0.0,7.0,3.59183669090271,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.1073045730591,0.0,0.0,1043.03002929688,0.0,0.0,0.102062076330185,0.332189947366714,6.71126556396484,0.0,0.0,0.0,0.0456435456871986,0.0,166.0,0.0,0.0,0.0,4.99203586578369,0.0,0.0912870913743973,21.2622108459473,0.0,0.0,3.62861251831055,0.0,0.0,0.0,964.311828613281,0.0,18.1702175140381,0.0,2.82641243934631,312.0,0.0,0.0,24.3916702270508,0.0,1.89902973175049,0.102062076330185,0.0,1.0,22.8344020843506,0.16666667163372,0.932142496109009,0.0,0.0,1049.00427246094,23.670093536377,0.0,3.22427701950073,0.497749954462051,0.0,0.0,0.0589255653321743,1281.53381347656,4.80735492706299,0.0,1.17348229885101,6.0,1282.19982910156,0.0,0.0,0.0,0.0,1063.06201171875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,2.0,0.0,0.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.763494312763214,7.47801208496094,0.0,1.0,5.72054958343506,0.0,0.0,4.0,0.206883445382118,0.0,0.0,0.0,0.0,-0.173496082425117,0.0,10.3889055252075,0.0,0.13592617213726,0.0,0.538451671600342,1.0,0.0,6.79122352600098,1.4800351858139,0.0,-0.0589711889624596,0.930532336235046,0.0,5.23615217208862,2.53214144706726,0.0,0.0,0.0,1.62101149559021,0.164266422390938,4.20165205001831,1.0,2.84669256210327,-0.0123607590794563,0.0,0.0,1.89332687854767,0.0,3.43205499649048,0.0,0.0,0.0,0.0,0.0,0.0,2.11403369903564,0.0,0.0,1.0,12.0714282989502,1.08106076717377 -InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,1.33333337306976,12.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80909824371338,0.0,0.0,4.03000020980835,0.0,0.0,0.0,1.4578629732132,2.4432008266449,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.31373596191406,0.0,0.0,62.6835975646973,0.0,0.0,0.0,0.0,0.0,0.0,228.361831665039,0.0,12.5561504364014,0.0,0.0,9.0,0.0,0.0,47.9866561889648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,194.132553100586,0.0,0.0,0.0,0.0,0.0,0.0,0.0,135.155410766602,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.487032920122147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.129209727048874,0.0,0.0,0.0,0.0,-0.0963552892208099,0.0,3.5773503780365,0.0,0.031750425696373,0.0,0.577350258827209,1.0,0.0,1.73205077648163,0.0,2.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0 -InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,3.1640625,54.0,0.426776707172394,0.0,0.0,2.5,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,8.2148380279541,0.0,0.0,86.0500030517578,0.0,0.0,0.0215165745466948,1.90415191650391,4.20901727676392,0.0,0.0,0.0,0.035155788064003,0.0,89.0,0.364465743303299,0.0,0.0,4.51179122924805,0.0,0.248977497220039,42.2110023498535,0.0,0.0,1.79692077636719,0.0,0.0,0.0,797.747131347656,0.0941046476364136,19.1393203735352,0.0,1.04569065570831,148.0,0.0,0.0,49.8860397338867,0.0,0.757674813270569,0.0833333358168602,0.0,0.0,30.2516899108887,0.0,0.24280709028244,0.0,0.0,889.320190429688,24.613899230957,0.0,0.0,0.165980935096741,4.0,0.0,0.125,1154.87866210938,4.45943164825439,0.0,0.0,0.0,914.636352539062,0.0,0.0,0.0,0.0,587.211547851562,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,13.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.609693706035614,2.38110160827637,1.0,0.0,3.30192732810974,0.0,0.0,1.0,0.240633562207222,1.0,0.0,1.04004192352295,0.0,-0.139710411429405,0.0,8.48312759399414,0.0,-0.0379353202879429,0.0,1.7990380525589,0.0,0.0,4.99901866912842,2.21394371986389,4.0,0.115531235933304,1.43480038642883,0.288675129413605,5.33472633361816,2.48772692680359,0.0,0.0,0.0,1.4123170375824,0.433012694120407,3.16114091873169,0.0,3.2981743812561,-0.0812270641326904,0.0,0.0,1.61534452438354,0.144337564706802,2.22068309783936,3.0,0.0,0.0,0.0,0.0,0.0,1.76329302787781,0.0,0.0,0.0,9.09090900421143,0.662478983402252 -InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,11.5520000457764,90.0,0.624482095241547,0.0,0.0,9.58579921722412,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.17598414421082,0.0,0.16666667163372,0.0,0.0,0.0,1.15470051765442,0.0,15.0960817337036,0.0,0.0,1024.10998535156,0.0,0.0,0.0,1.16998076438904,8.74017906188965,0.0,0.0,0.0,0.0,0.0,416.0,0.0,0.0,0.0,6.67671966552734,0.0,0.0912870913743973,43.9210891723633,0.0,0.0,3.97332954406738,0.0,0.0,0.0,1341.61596679688,0.0,34.3384819030762,0.0,1.43757474422455,1140.0,0.0,0.0,44.6973533630371,0.0,0.721085786819458,0.0,0.0,2.0,46.1549682617188,2.0482382774353,0.427973181009293,0.0,0.0,1395.75463867188,33.7734718322754,0.0,0.0,0.212782487273216,0.0,0.0,0.0,1618.982421875,5.39231729507446,0.0,5.14380168914795,0.0,1580.68005371094,0.0,0.0,0.0,0.0,1414.15063476562,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,26.0,6.0,0.0,0.0,0.0,0.0,159.699996948242,0.0,0.125,0.0,0.0,1.03279554843903,0.0,0.0,0.0,0.0,2.0,0.790872693061829,0.0,2.0,4.0,0.0,0.0,0.0,2.0,0.605052053928375,0.0,0.0,0.0,0.0,-0.452640533447266,0.0,16.4138488769531,0.0,0.20611684024334,0.0,1.52015936374664,0.0,0.0,9.81096839904785,3.20057320594788,0.0,-0.0712106227874756,1.66264796257019,0.0,8.32637882232666,2.72750449180603,2.0,0.0,0.0,1.13448333740234,0.333333343267441,6.30984163284302,2.0,3.48418974876404,0.17953260242939,0.0,0.0,0.998708009719849,0.0,3.12315368652344,0.0,0.0,0.0,0.0,0.0,0.0,2.3307478427887,0.0,0.0,3.0,21.0,1.4548054933548 -InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,4.13265323638916,50.0,0.319417029619217,0.0,0.0,2.21453285217285,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.25,0.0,0.0,0.0,0.70710676908493,0.0,6.07311105728149,0.0,0.0,251.029998779297,0.0,0.0,0.0277777779847383,0.17838516831398,3.11745357513428,0.0,0.0,0.0,0.0263114888221025,0.0,99.0,0.0,1.0,0.0,2.00873064994812,0.0,0.0306620299816132,13.3234071731567,0.0,0.0,1.30935895442963,0.0,0.0,0.0,471.500305175781,0.0,12.3283681869507,0.0,0.756208419799805,152.0,0.0,0.0,16.1028366088867,0.0,0.424472123384476,0.0833333358168602,0.0,0.0,16.6567363739014,0.0,0.131597489118576,0.0,0.0,517.327819824219,13.2093982696533,0.0,0.80820620059967,0.0500529184937477,5.0,0.0,0.131445854902267,646.600219726562,4.45943164825439,0.0,1.04004192352295,0.0,574.255432128906,0.0,0.0,0.0,0.0,341.733489990234,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.0,0.0,46.5299987792969,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.824077904224396,3.96540641784668,1.0,1.0,5.55315780639648,0.0,0.0,0.0,0.340864390134811,0.0,0.0,0.0,0.0,-0.202411592006683,0.0,8.26758480072021,0.0,0.106573946774006,0.0,0.607487261295319,0.0,0.0,5.25321865081787,1.5687084197998,0.0,-0.161003842949867,0.367900490760803,0.0,4.31112766265869,2.29240942001343,1.0,0.0,0.0,0.404318660497665,0.19245009124279,3.55267763137817,1.0,2.61361408233643,0.117230847477913,0.0,0.0,0.365237325429916,0.0,2.49305462837219,4.0,0.0,0.0,0.0,0.0,0.0,1.62917327880859,0.0,0.0,0.0,9.09090900421143,0.672679245471954 -InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.33333337306976,12.0,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.841697573661804,1.96396100521088,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,2.22692251205444,0.0,0.0,27.1382598876953,0.0,0.0,0.0,0.0,0.0,0.0,177.885971069336,0.0,8.85521221160889,0.0,0.0,9.0,0.0,0.0,26.1382598876953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,151.20263671875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,105.975578308105,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.623540103435516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.146240457892418,0.0,0.0,0.0,0.0,-0.109680347144604,0.0,3.5773503780365,0.0,0.0365601144731045,0.0,0.577350258827209,1.0,0.0,1.73205077648163,0.0,3.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0 -InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,6.18549346923828,98.0,1.05802440643311,0.0,0.0,4.23140478134155,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.60639142990112,0.0,0.5,0.0,0.0,0.0,0.0,0.0,11.0421352386475,0.0,0.0,814.070007324219,0.0,0.0,0.0422115363180637,0.870458662509918,6.40692186355591,1.0,0.0,0.0,0.0762082859873772,0.0,306.0,0.0361295826733112,0.0,0.0,5.09433889389038,0.0,0.0830857455730438,28.1166439056396,0.0,0.412740916013718,3.15368890762329,0.0,0.0,0.0,1372.60510253906,0.0120431939139962,29.893159866333,0.0,2.12812280654907,722.0,0.0,0.0,38.7982025146484,0.0,1.27753162384033,0.151374712586403,0.0,0.0,37.8885307312012,0.25,0.815415441989899,0.0,0.0,1568.55883789062,34.2134399414062,0.0,1.73987793922424,0.335400491952896,9.0,0.0,0.309195280075073,2181.29443359375,5.24792766571045,0.0,2.90183520317078,0.0,2038.53979492188,0.0,0.0,0.0,0.0,1713.87609863281,0.5,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,2.0,0.0,0.0,0.0,0.0,106.349998474121,5.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.612441122531891,3.12415194511414,0.0,0.0,7.8993673324585,0.0,0.0,2.0,0.347420930862427,2.0,0.0,0.0,0.0,-0.224305689334869,0.0,14.0436058044434,0.0,0.152023047208786,0.0,2.26496386528015,0.0,0.0,8.86501026153564,3.43296551704407,0.0,-0.183246836066246,1.23224484920502,0.20412415266037,8.93297672271729,5.32456398010254,0.0,0.0,0.0,1.48014712333679,0.348461717367172,6.21194410324097,2.0,6.08337831497192,0.144401669502258,0.0,0.0,1.45091581344604,0.102062076330185,5.23253726959229,5.0,0.0,0.0,0.0,0.0,0.0,3.46826529502869,0.0,0.0,0.0,15.3900003433228,2.79305267333984 -InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,9.27392292022705,124.0,2.69234395027161,0.0,1.0,5.48960304260254,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.1628198623657,0.0,0.16666667163372,0.0,2.9691801071167,0.0,0.0,0.0,15.4648294448853,0.0,0.0,1081.09997558594,0.0,0.0,0.0139754246920347,1.16746771335602,9.48825645446777,0.0,0.0,0.0,0.03891396895051,0.0,315.0,0.0134987309575081,3.0,0.0,7.01187181472778,0.0,0.169986292719841,46.6746520996094,1.0,0.0,4.34520292282104,0.0,0.0,0.0,1735.22204589844,0.00301840808242559,35.5846214294434,0.0,3.13783168792725,1278.0,0.0,0.0,55.6983947753906,0.0,2.4225537776947,0.0453609228134155,0.0,0.0,59.3024444580078,1.03291809558868,1.64914071559906,0.0,0.0,2032.34765625,78.2380828857422,0.0,1.26491105556488,0.941136837005615,2.0,0.0,0.133322894573212,2895.697265625,5.64385604858398,0.0,8.76601886749268,1.0,3412.11279296875,0.0,0.0,0.0,0.671378374099731,3591.3857421875,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,43.0,4.0,0.0,0.0,0.0,0.0,,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.843711912631989,0.0,2.0,2.0,4.05879878997803,0.0,0.0,4.0,0.857136726379395,1.0,0.0,0.25,0.0,-0.430049121379852,0.0,19.5245800018311,0.0,-0.0663617625832558,0.0,3.19125032424927,2.0,0.0,11.4498138427734,5.19197750091553,0.0,0.26993465423584,1.84358870983124,0.288675129413605,11.3352613449097,8.1011791229248,0.0,0.0,5.0,2.78801798820496,0.822137475013733,7.78815793991089,2.0,13.5869464874268,-0.124661579728127,0.0,0.0,3.97697925567627,0.117851130664349,6.19296550750732,0.0,0.0,0.0,0.0,0.0,0.0,5.5895562171936,0.0,0.0,2.0,23.0400009155273,4.26201963424683 -InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.3950617313385,60.0,0.222222223877907,0.0,0.0,1.5625,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.12546539306641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.2674617767334,0.0,0.0,192.059997558594,0.0,0.0,0.0370370373129845,1.30930733680725,5.92792224884033,0.0,0.0,0.0,0.251976311206818,0.0,102.0,0.0,0.0,0.0,5.69027423858643,0.0,0.857142865657806,58.2765197753906,0.0,0.0,5.8567099571228,0.0,0.0,0.0,1161.49096679688,0.0,23.7104244232178,0.0,3.38137316703796,174.0,0.0,0.0,41.4208488464355,0.0,1.95223665237427,0.0370370373129845,0.0,0.0,90.6973724365234,0.0,0.998824298381805,0.0,0.0,1349.00231933594,69.986946105957,0.0,0.0,0.28571429848671,0.0,0.0,0.222222223877907,1878.3134765625,4.58496236801147,0.0,0.0,6.0,1810.26770019531,0.0,0.0,0.0,0.0,871.111022949219,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.532800793647766,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.298728197813034,0.0,0.0,0.0,0.0,3.46944695195361e-18,0.0,9.46410179138184,0.0,-0.149364098906517,0.0,1.15470051765442,6.0,0.0,5.46410179138184,3.64273452758789,6.0,-0.0746820494532585,4.48108768463135,0.0,5.154700756073,4.97606754302979,0.0,0.0,0.0,6.42127370834351,0.666666686534882,4.97606754302979,0.0,7.01965713500977,-3.46944695195361e-18,0.0,0.0,9.34938430786133,0.0,2.87293410301208,0.0,0.0,0.0,0.0,0.0,0.0,1.65868926048279,0.0,0.0,0.0,10.0833330154419,0.829344630241394 -InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,7.92000007629395,120.0,2.25192809104919,0.0,5.0,4.15879011154175,0.0,0.0,1.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.71446418762207,0.0,0.25,0.0,0.0,0.0,0.0,0.0,14.6855134963989,0.0,0.0,1610.06005859375,0.0912870913743973,0.0,0.349681824445724,0.988576531410217,9.33859729766846,0.0,0.0,0.0,0.375352025032043,0.0,478.0,0.0,1.0,0.0,7.71669626235962,0.0,0.241781085729599,39.1094207763672,0.0,0.0,6.12692928314209,0.0,0.0,0.0785674229264259,1824.99157714844,0.0,31.7864189147949,0.0,4.58054256439209,1238.0,0.0,0.0,49.5980377197266,0.0,3.05255317687988,0.433252096176147,0.0,1.0,48.5722770690918,0.0,1.60999727249146,0.0,0.0,2147.73315429688,46.444953918457,0.0,1.59977662563324,1.00985050201416,5.0,0.0,0.63140082359314,3001.85205078125,5.52356195449829,0.0,2.43554353713989,8.0,2868.939453125,0.0,0.0,0.0,0.0,2497.15112304688,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,1.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.697896659374237,8.24514579772949,0.0,2.0,14.9977378845215,0.0,0.0,1.0,0.37355563044548,0.0,0.0,0.0,0.0,-0.308638036251068,0.0,16.3969764709473,0.0,0.294597148895264,0.0,1.5705144405365,3.0,0.0,11.0585508346558,3.59075164794922,1.0,-0.258606433868408,2.31317949295044,0.0,10.0502815246582,6.22367143630981,0.0,0.0,0.0,3.3968391418457,0.367893666028976,8.33642578125,1.0,8.03916931152344,0.110896676778793,0.0,0.0,3.8081693649292,0.0,7.12530994415283,4.0,0.0,0.0,0.0,0.0,0.0,5.19036340713501,0.0,0.0,1.0,17.8111991882324,3.22558522224426 -InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,8.31999969482422,56.0,0.294512152671814,0.0,1.0,6.1875,0.0,0.0,2.0,0.800000011920929,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.25,0.0,0.0,0.0,0.40824830532074,0.0,7.7986364364624,0.0,0.0,347.070007324219,0.0,0.0,0.0,0.150623053312302,3.67940449714661,0.0,0.0,0.0,0.0,0.0,174.0,0.0,0.0,0.0,1.9440233707428,0.0,0.0111803403124213,17.7633590698242,0.0,0.721124768257141,1.00571620464325,0.0,0.0,0.0,519.741088867188,0.0,15.5468530654907,0.0,0.526973247528076,344.0,0.0,0.0,18.6816806793213,0.0,0.200148522853851,0.0,0.0,0.0,19.9307346343994,0.111111111938953,0.0807488411664963,0.0,0.0,538.535583496094,21.285530090332,0.0,1.03394627571106,0.0330535732209682,1.0,0.0,0.0,616.236511230469,4.80735492706299,0.0,1.38959658145905,0.0,608.035522460938,0.0,1.0,0.0,0.0,541.029602050781,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,2.0,0.0,0.0,0.0,0.0,110.559997558594,0.0,0.965489387512207,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.589257001876831,0.16666667163372,1.0,3.0,2.2941734790802,0.0,0.0,2.0,0.561537504196167,0.0,0.0,0.0,0.0,-0.271026283502579,0.0,10.9746913909912,0.0,0.0140708051621914,0.0,0.6910440325737,0.0,0.0,6.65059566497803,1.40924251079559,0.0,-0.213020637631416,0.224165916442871,0.0,5.06383609771729,2.08358860015869,1.0,0.0,0.0,0.223265647888184,0.117851130664349,3.54420948028564,0.0,2.03531241416931,0.333767771720886,0.0,0.0,0.162394344806671,0.0,2.69957900047302,0.0,0.0,0.0,0.0,0.0,0.0,1.28518486022949,0.0,0.0,0.0,14.0,0.6305792927742 -InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,5.32544374465942,88.0,1.08662402629852,0.0,0.0,3.0625,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.53261888027191,0.0,0.100000001490116,0.0,2.0,0.0,0.0,0.0,10.0132293701172,0.0,0.0,884.02001953125,0.0,0.0,0.0555555559694767,1.06573784351349,5.58994817733765,0.0,0.0,0.0,0.0526229776442051,0.0,262.0,0.125,2.0,0.0,4.71874809265137,0.0,0.333333343267441,18.5489387512207,0.0,0.0,3.17798519134521,0.0,0.0,0.0,1127.13549804688,0.0833333358168602,18.6641845703125,0.0,1.92286026477814,516.0,0.0,1.0,27.3283672332764,0.0,1.19927704334259,0.16666667163372,0.0,0.0,27.3283672332764,0.5,0.683928191661835,0.0,0.0,1306.22314453125,20.6641845703125,0.0,4.61880207061768,0.29303315281868,10.0,0.0,0.25,1830.11389160156,5.08746290206909,0.0,2.52982211112976,0.0,1779.255859375,0.0,0.0,0.0,2.0,1324.34594726562,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,26.0,2.0,0.0,0.0,0.0,0.0,40.4599990844727,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.74764883518219,8.69190216064453,0.0,0.0,12.3619976043701,0.0,0.0,2.0,0.112190566956997,0.0,0.0,3.26598644256592,0.0,-0.0363869480788708,0.0,12.4662551879883,0.0,-0.0228597111999989,0.0,1.77670896053314,0.0,0.0,7.99803733825684,3.72806739807129,0.0,0.000379105564206839,1.93594992160797,0.16666667163372,7.73495864868164,4.81010866165161,0.0,0.0,0.0,2.15356278419495,0.622008442878723,6.1361083984375,0.0,5.96599149703979,0.0169616639614105,0.0,0.0,2.17992687225342,0.16666667163372,4.3415265083313,8.0,0.0,0.0,0.0,0.0,0.0,3.3709614276886,0.0,0.0,0.0,13.4320983886719,2.40543627738953 -InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,5.91499996185303,70.0,0.716638624668121,0.0,0.0,5.03999996185303,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.39504766464233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.2603712081909,0.0,0.0,879.059997558594,0.0,0.0,0.0180421955883503,0.791864573955536,5.5050163269043,3.0,0.0,0.0,0.0365953594446182,0.0,181.0,0.0,0.0,0.0,4.35557508468628,0.0,0.0,24.5126934051514,0.0,0.0,1.75650143623352,0.0,0.0,0.0,905.2041015625,0.0,18.6135902404785,0.0,1.32265496253967,386.0,0.0,0.0,28.0692024230957,0.0,0.715730845928192,0.0680413842201233,0.0,0.0,22.7315120697021,1.19055080413818,0.528456151485443,0.0,0.0,991.804870605469,27.7362632751465,0.0,0.0,0.155965015292168,0.0,0.0,0.164266422390938,1260.39147949219,4.90689039230347,0.0,5.71476173400879,2.0,1138.63293457031,0.0,0.0,0.0,0.0,1047.705078125,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,4.0,0.0,0.0,0.0,0.0,,0.0,4.0612621307373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.969208717346191,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.357147037982941,0.0,0.0,0.0,0.0,-0.330898225307465,0.0,11.4222850799561,0.0,0.350153028964996,0.0,1.51341998577118,3.0,0.0,6.96923446655273,1.51184463500977,1.0,-0.387172669172287,0.606863439083099,0.0,6.80342769622803,2.84965133666992,0.0,0.0,0.0,0.843474149703979,0.0,3.74754691123962,0.0,3.07304763793945,0.27184471487999,0.0,0.0,0.767728567123413,0.0,3.61638426780701,0.0,0.0,0.0,0.0,0.0,0.0,2.24336266517639,0.0,0.0,0.0,13.0666666030884,1.91054344177246 -InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,9.87128162384033,146.0,2.44967555999756,0.0,0.0,5.79561042785645,0.0,0.0,0.0,0.875,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.16666667163372,7.59643507003784,0.0,0.0,0.0,2.6198399066925,0.0,0.534522473812103,0.0,18.6054344177246,0.512891709804535,0.0,1645.06005859375,0.407229274511337,0.0,0.660349726676941,2.54304909706116,10.3705348968506,0.0,0.0,0.16666667163372,0.958907663822174,0.0,680.0,0.16666667163372,1.0,0.0,9.98758316040039,0.547409534454346,0.213089123368263,117.199577331543,2.0,0.0,5.32317113876343,0.0,0.0,0.496193736791611,1971.08813476562,0.0962250456213951,43.1319961547852,0.0,3.59800577163696,2244.0,0.0,1.0,98.1608352661133,0.0,2.79886937141418,1.11689782142639,0.0,0.0,54.6780128479004,0.5,1.34226477146149,0.0,0.0,2281.1796875,67.4264526367188,0.0,2.62408518791199,0.571451723575592,12.0,0.0,1.35620033740997,2876.61352539062,5.80735492706299,0.0,3.7276782989502,1.0,2757.84741210938,0.0,1.0,0.0,2.0,2702.3046875,0.466666668653488,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,39.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,3.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.946120798587799,12.9015808105469,2.0,2.0,18.8104515075684,0.0,0.0,2.0,0.536445260047913,0.0,0.0,1.51637172698975,0.0,-0.258158951997757,0.0,20.3111896514893,0.0,-0.00556599581614137,0.0,2.51029205322266,3.0,0.0,13.3237352371216,4.28947687149048,0.0,0.081038810312748,2.83225297927856,0.16666667163372,12.496955871582,6.53918361663818,2.0,0.0,0.0,3.18116474151611,0.365450888872147,9.39123249053955,1.0,8.57184410095215,-0.149652361869812,0.0,0.0,4.53275346755981,0.136082768440247,7.76993560791016,9.0,0.0,0.0,0.0,0.0,0.0,6.08528327941895,0.0,0.0,0.0,22.6800003051758,3.56999564170837 -InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,9.08734703063965,118.0,2.03678464889526,0.0,4.0,5.25,0.908560276031494,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,6.08364343643188,0.0,1.44224953651428,0.0,2.12570738792419,0.0,0.0,0.0,13.0916547775269,0.0,0.0,1129.10998535156,0.0,0.0,0.0180421955883503,0.641170024871826,7.13075828552246,0.0,0.0,0.0,0.0436439104378223,0.0,322.0,0.0134987309575081,1.0,0.0,5.05316877365112,0.0,0.14286008477211,33.0439605712891,0.0,0.0,3.28121733665466,0.0,0.0,0.0,1269.35473632812,0.00389674794860184,28.9563312530518,0.766309440135956,2.40479063987732,1180.0,0.0,0.0,45.7906455993652,0.0,1.59360158443451,0.0453609228134155,0.0,1.0,50.0554466247559,0.16666667163372,0.937587320804596,0.0,0.0,1493.89025878906,63.384033203125,0.0,3.34162521362305,0.425868809223175,5.0,0.0,0.146608799695969,2124.94848632812,5.58496236801147,0.0,1.8851683139801,2.0,2477.98974609375,0.0,0.0,0.0,0.25,2483.81689453125,0.444444447755814,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,41.0,2.0,0.0,0.0,0.0,0.0,97.5400009155273,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.832275927066803,3.58146524429321,0.0,0.0,7.89949941635132,0.0,0.0,5.0,0.491315126419067,0.0,0.0,0.976032495498657,0.0,-0.188489630818367,0.0,18.6543369293213,0.0,0.0322883389890194,0.0,2.86796498298645,0.0,0.0,11.0559663772583,4.8773980140686,0.0,-0.0117731476202607,1.29876804351807,0.288675129413605,10.7113561630249,8.20627689361572,0.0,0.0,3.0,1.8911052942276,0.87089216709137,7.30847120285034,4.0,12.307671546936,0.0456072092056274,0.0,0.0,2.38339185714722,0.117851130664349,6.41428518295288,1.0,0.0,0.0,0.0,0.0,0.0,4.95415544509888,0.0,0.0,0.0,22.0416660308838,4.00521850585938 -InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,6.18549346923828,98.0,1.76668429374695,1.0,1.0,3.02958583831787,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.25,0.0,0.0,1.0,0.666666686534882,0.0,12.8878450393677,0.0,0.0,682.080017089844,0.0279508493840694,0.0,0.102638646960258,2.5055718421936,9.56334209442139,0.0,0.0,0.0,0.149904772639275,0.0,283.0,0.335410207509995,2.0,0.0,10.1479082107544,0.0,0.079460509121418,40.3637847900391,0.0,0.0,8.28730201721191,0.0,0.0,0.0641500279307365,1300.15625,0.0,40.1371078491211,0.0,4.34345674514771,701.0,0.0,0.0,55.0812911987305,0.0,2.91153860092163,0.347716152667999,0.0,1.0,49.0133743286133,0.25,2.15002489089966,0.0,0.0,1524.54992675781,40.2656517028809,0.0,1.369793176651,1.42089140415192,4.0,0.0,0.624990701675415,2135.51782226562,5.24792766571045,0.0,1.23442685604095,0.0,2038.60131835938,0.0,0.0,0.0,0.0,1513.23364257812,0.444444447755814,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,31.0,2.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.755034685134888,4.28426074981689,2.0,2.0,8.50282955169678,0.0,0.0,0.0,0.626493692398071,0.0,0.0,0.0,0.0,-0.464217036962509,0.0,14.0436058044434,0.0,0.44041919708252,0.0,1.71992516517639,0.0,0.0,9.02098560333252,4.3177433013916,0.0,-0.508147478103638,4.90544033050537,0.176776692271233,8.05069637298584,6.15716695785522,2.0,0.0,0.0,4.91610479354858,0.36982524394989,7.36457443237305,2.0,6.82261848449707,0.384630620479584,0.0,0.0,3.25735235214233,0.0,5.25214529037476,4.0,0.0,0.0,0.0,0.0,0.0,3.74999094009399,0.0,0.0,1.0,15.3900003433228,2.60920023918152 -InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,2.51999998092651,36.0,0.0,0.0,0.0,1.79999995231628,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.33396482467651,0.0,0.0,169.020004272461,0.0,0.0,0.0277777779847383,0.17076064646244,2.33364915847778,0.0,0.0,0.0,0.0284601077437401,0.0,58.0,0.0,0.0,0.0,1.5915322303772,0.0,0.0,9.13445663452148,0.0,0.0,0.893088161945343,0.0,0.0,0.0,339.597503662109,0.0,8.49827766418457,0.0,0.474321842193604,62.0,0.0,0.0,10.9965543746948,0.0,0.308288514614105,0.0833333358168602,0.0,0.0,7.99655437469482,0.0,0.0569202154874802,0.0,0.0,360.166748046875,2.49827718734741,0.0,0.0,0.0,6.0,0.0,0.16666667163372,425.971496582031,4.0,0.0,0.0,0.0,281.844970703125,0.0,0.0,0.0,0.0,71.7566528320312,0.400000005960464,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,46.25,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.675069749355316,3.30192732810974,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.0707517489790916,0.0,0.0,0.0,0.0,-0.0212392676621675,0.0,5.98312759399414,0.0,-0.00484593026340008,0.0,0.577350258827209,0.0,0.0,3.78769373893738,0.816496610641479,0.0,-0.00194008101243526,0.197177410125732,0.0,3.3650438785553,0.760079681873322,0.0,0.0,0.0,0.155508920550346,0.0,2.30453038215637,0.0,1.13807117938995,-0.026567917317152,0.0,0.0,0.163530826568604,0.0,1.4267463684082,4.0,0.0,0.0,0.0,0.0,0.0,1.30473780632019,0.0,0.0,0.0,6.125,0.333333343267441 -InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,5.76000022888184,86.0,1.55003225803375,0.0,2.0,2.87970614433289,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.42733764648438,0.0,0.200000002980232,0.0,0.0,0.0,0.63245552778244,0.0,10.6768608093262,0.0,0.0,512.059997558594,0.0684653222560883,0.0,0.174180537462234,0.646127700805664,6.26085758209229,0.0,0.0,0.0,0.294904977083206,0.0,246.0,0.0,0.0,0.0,4.74610614776611,0.0,0.135417431592941,33.5239028930664,0.0,0.0,3.47922301292419,0.0,0.0,0.0785674229264259,1234.04528808594,0.0,25.1182308197021,0.0,2.80981612205505,507.0,0.0,0.0,39.7356758117676,0.0,1.77165150642395,0.303080826997757,0.0,1.0,39.1227722167969,0.0,1.07084047794342,0.0,0.0,1460.82434082031,42.0643920898438,0.0,1.0628536939621,0.577621519565582,6.0,0.0,0.564138054847717,2070.79956054688,5.08746290206909,0.0,0.900007307529449,0.0,1913.92236328125,0.0,0.0,0.0,0.0,1506.08862304688,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,1.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.404796004295349,2.9685697555542,1.0,2.0,8.82600879669189,0.0,0.0,3.0,0.512093722820282,0.0,0.0,0.0,0.0,-0.327829599380493,0.0,12.4138488769531,0.0,0.0792026743292809,0.0,1.17394018173218,0.0,0.0,8.13022899627686,2.61252236366272,1.0,0.179964393377304,1.37785613536835,0.0,7.25200748443604,4.58618640899658,1.0,0.0,0.0,2.3014349937439,0.275708943605423,5.79161071777344,2.0,6.51299381256104,-0.339133769273758,0.0,0.0,2.72827172279358,0.0,5.0944881439209,3.0,0.0,0.0,0.0,0.0,0.0,3.79892492294312,0.0,0.0,1.0,13.4320983886719,2.49990367889404 -InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,7.31985712051392,100.0,1.5664256811142,0.0,3.0,3.62130188941956,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.25141477584839,0.0,0.200000002980232,0.0,0.0,0.0,1.09204828739166,0.0,11.8807916641235,0.0,0.0,1141.06005859375,0.0456435456871986,0.0,0.0631025731563568,0.567105054855347,6.38258934020996,0.0,0.0,0.0,0.0876165553927422,0.0,256.0,0.0,2.0,0.0,4.6164813041687,0.0,0.120946258306503,23.8178520202637,0.0,0.0,3.13614439964294,0.0,0.0,0.117851130664349,1229.58532714844,0.0,24.0172805786133,0.0,2.27128291130066,735.0,0.0,0.0,33.7606239318848,0.0,1.29280471801758,0.253933906555176,0.0,2.0,36.3140907287598,0.516459047794342,0.69880086183548,0.0,0.0,1441.04516601562,38.8714981079102,0.0,4.06585550308228,0.323824316263199,4.0,0.0,0.321975260972977,2020.59594726562,5.32192802429199,0.0,4.62200880050659,0.0,2108.85620117188,0.0,0.0,0.0,0.0,2047.97839355469,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,31.0,3.0,0.0,0.0,0.0,0.0,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.668045341968536,4.15956974029541,1.0,2.0,9.96413612365723,0.0,0.0,5.0,0.697533071041107,0.0,0.0,0.0,0.0,-0.454382598400116,0.0,14.6983060836792,0.0,-0.00527224410325289,0.0,1.30111408233643,0.0,0.0,9.55774974822998,3.23993349075317,0.0,0.303887844085693,1.17084240913391,0.0,8.37817287445068,5.73395729064941,2.0,0.0,0.0,1.79791593551636,0.414325267076492,6.900803565979,2.0,8.35338401794434,-0.180739358067513,0.0,0.0,2.12799715995789,0.0,5.9467568397522,3.0,0.0,0.0,0.0,0.0,0.0,4.19391441345215,0.0,0.0,0.0,16.3718814849854,2.66791248321533 -InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,6.18549346923828,98.0,1.25035417079926,0.0,5.0,3.36596059799194,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.83240985870361,0.0,0.142857149243355,0.0,1.54066956043243,0.0,0.0,0.0,12.2996616363525,0.0,0.0,1027.05004882812,0.0,0.0,0.109221681952477,1.19112622737885,7.14611101150513,0.0,0.0,0.0,0.198461979627609,0.0,306.0,0.125,0.0,0.0,6.04443788528442,0.0,0.249260321259499,36.3344345092773,0.0,0.0,4.62678146362305,0.0,0.0,0.0,1358.80993652344,0.025000000372529,24.9000301361084,0.0,2.782062292099,706.0,0.0,1.0,38.8552474975586,0.0,1.86355423927307,0.143943905830383,0.0,0.0,54.7174377441406,0.0,0.898856818675995,0.0,0.0,1571.0166015625,35.388484954834,0.0,2.11710906028748,0.389593929052353,6.0,0.0,0.345369756221771,2178.38159179688,5.24792766571045,0.0,1.13216090202332,5.0,2131.93432617188,0.0,0.0,0.0,1.0,1527.48059082031,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,31.0,1.0,0.0,0.0,0.0,0.0,52.8199996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.891249120235443,6.93297576904297,1.0,1.0,8.69058513641357,0.0,0.0,1.0,0.254031389951706,0.0,0.0,3.19939494132996,0.0,-0.0880661234259605,0.0,14.0436058044434,0.0,-0.0435420349240303,0.0,1.79397916793823,0.0,0.0,8.93817615509033,4.62356662750244,2.0,-0.00631338218227029,2.42541885375977,0.144337564706802,8.3843879699707,5.86200761795044,0.0,0.0,0.0,2.76627659797668,0.734156131744385,7.30508995056152,0.0,7.35163402557373,-0.0152223883196712,0.0,0.0,2.79258990287781,0.102062076330185,4.87365961074829,2.0,0.0,0.0,0.0,0.0,0.0,3.66019463539124,0.0,0.0,0.0,15.3900003433228,2.21019387245178 -InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,2.72222232818604,42.0,0.0680413842201233,0.0,0.0,1.70414197444916,0.0,0.0,1.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.67926454544067,0.0,0.0,289.010009765625,0.0,0.0,0.0240562614053488,0.363210737705231,2.96164059638977,0.0,0.0,0.0,0.0588708110153675,0.0,67.0,0.0,2.0,0.0,2.26856184005737,0.0,0.0833333358168602,9.77446937561035,0.0,0.0,1.49049186706543,0.0,0.0,0.0,441.837127685547,0.0,9.33209228515625,0.0,0.725598752498627,84.0,0.0,0.0,12.6641836166382,0.0,0.430706411600113,0.0680413842201233,0.0,0.0,10.6641836166382,0.333333343267441,0.136375516653061,0.0,0.0,477.986541748047,4.66418409347534,0.0,2.18224716186523,0.0240562614053488,4.0,0.0,0.20412415266037,601.582214355469,4.16992521286011,0.0,3.14734530448914,0.0,459.842041015625,0.0,0.0,0.0,0.0,155.813430786133,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,2.0,0.0,0.0,0.0,0.0,20.2299995422363,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.678546965122223,1.65096366405487,0.0,0.0,5.85380077362061,0.0,0.0,2.0,0.0577729977667332,0.0,0.0,0.0,0.0,-0.0197718162089586,0.0,6.85337114334106,0.0,-0.0144942896440625,0.0,0.760079681873322,0.0,0.0,4.19837713241577,1.47827804088593,0.0,0.00738464342430234,0.69114488363266,0.0,3.87279200553894,1.55802857875824,0.0,0.0,0.0,0.549603521823883,0.16666667163372,2.86036610603333,0.0,2.07593297958374,0.00387056428007782,0.0,0.0,0.577073276042938,0.0,1.81676292419434,3.0,0.0,0.0,0.0,0.0,0.0,1.33160018920898,0.0,0.0,0.0,7.11111116409302,0.504473328590393 -InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,4.34911251068115,88.0,2.18630528450012,0.0,0.0,2.20415234565735,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.5365195274353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.64336585998535,0.0,0.0,601.030029296875,0.0,0.0,0.0642499551177025,0.488216191530228,5.07798194885254,0.0,0.0,0.0,0.114339932799339,0.0,226.0,0.0,2.0,0.125,3.89264726638794,0.0,0.0430331490933895,17.079963684082,0.0,0.5,2.660893201828,4.0,0.0,0.0,1091.0234375,0.0,18.6647415161133,0.0,1.85645461082458,413.0,0.0,0.0,27.3294811248779,0.0,1.37801265716553,0.191638320684433,0.0,0.0,26.4956665039062,0.0,0.744451701641083,0.0,0.0,1292.1923828125,19.3847179412842,0.0,0.0,0.430994957685471,11.0,0.0,0.485667705535889,1841.34167480469,5.0,0.0,0.0,0.0,1757.20092773438,0.0,0.0,0.0,0.0,1222.07946777344,0.5,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.991029262542725,6.71303987503052,0.0,0.0,16.7830562591553,0.0,0.0,0.0,0.107339143753052,1.0,0.0,0.0,0.0,-0.0393045656383038,0.0,11.1209554672241,0.0,-0.0116993337869644,0.0,1.24401688575745,0.0,0.0,7.72034692764282,2.49744319915771,0.0,-0.0403198376297951,0.835825800895691,0.0,7.34817171096802,3.83049893379211,0.0,0.0,0.0,1.06333565711975,0.16666667163372,6.01508140563965,0.0,5.9078803062439,0.0541238822042942,0.0,0.0,1.33825814723969,0.0,5.09853601455688,7.0,0.0,0.0,0.0,0.0,0.0,4.59668731689453,0.0,0.0,0.0,11.1111106872559,3.14484739303589 -InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,5.77777767181396,64.0,0.664820194244385,0.0,0.0,3.96000003814697,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.965489387512207,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,9.53707218170166,0.0,0.0,443.049987792969,0.0,0.0,0.0277777779847383,0.547590792179108,4.76911449432373,1.0,0.0,0.0,0.0684433579444885,0.0,189.0,0.0,0.0,0.0,3.53276348114014,0.0,0.0186339002102613,59.5270042419434,0.0,0.0,2.18402051925659,0.0,0.0,0.0,791.780578613281,0.0,21.5350666046143,0.0,1.08266484737396,333.0,0.0,0.0,31.9350109100342,0.0,0.794103801250458,0.0833333358168602,0.0,1.0,30.9622116088867,0.333333343267441,0.357253581285477,0.0,0.0,858.254577636719,19.6457843780518,0.0,1.34275674819946,0.145927682518959,6.0,0.0,0.142258897423744,1060.73010253906,4.80735492706299,0.0,1.3811993598938,0.0,924.940490722656,0.0,0.0,0.0,0.0,635.042114257812,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,2.0,0.0,0.0,0.0,0.0,41.5699996948242,2.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,0.0,0.90640914440155,3.30192732810974,0.0,1.0,6.29469060897827,0.0,0.0,0.0,0.343046694993973,0.0,0.0,0.0,0.0,-0.201913923025131,0.0,10.5520420074463,0.0,-0.0171118266880512,0.0,0.964203774929047,0.0,0.0,6.63022899627686,1.99129748344421,0.0,0.130103036761284,0.777153849601746,0.0,5.72441577911377,2.0913462638855,1.0,0.0,0.0,0.640596330165863,0.16666667163372,4.45590209960938,1.0,2.50172114372253,-0.0985023230314255,0.0,0.0,0.700585782527924,0.0,2.72527766227722,4.0,0.0,0.0,0.0,0.0,0.0,2.07069683074951,0.0,0.0,0.0,12.0714282989502,1.09986639022827 -InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.296875,56.0,0.291257828474045,0.0,1.0,3.515625,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.825481832027435,0.0,7.57215070724487,0.0,0.0,544.039978027344,0.0,0.0,0.0226804614067078,0.414266437292099,4.05795669555664,0.0,0.0,0.0,0.0546201802790165,0.0,114.0,0.0,0.0,0.0,2.92510581016541,0.0,0.0,15.0978765487671,0.0,0.0,1.58915197849274,0.0,0.0,0.0,479.616424560547,0.0,14.3246440887451,0.0,1.2160941362381,202.0,0.0,0.0,20.9801425933838,0.0,0.584344267845154,0.0680413842201233,0.0,0.0,14.9925518035889,0.57235711812973,0.368961304426193,0.0,0.0,520.124084472656,15.2093982696533,0.0,0.944940805435181,0.0523368380963802,0.0,0.0,0.184195280075073,660.572082519531,4.58496236801147,0.0,4.44007921218872,2.0,558.152465820312,0.0,0.0,0.0,0.0,429.277130126953,0.5,0.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,0.0,13.0,3.0,0.0,0.0,0.0,0.0,44.7599983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.773905038833618,0.0,1.0,1.0,2.30940103530884,0.0,0.0,5.0,0.582213878631592,0.0,0.0,0.0,0.0,-0.398548871278763,0.0,9.13782787322998,0.0,0.249255999922752,0.0,1.18972265720367,3.0,0.0,5.57538747787476,1.25592231750488,0.0,-0.252439826726913,0.464261829853058,0.0,5.41302490234375,2.40841889381409,3.0,0.0,0.0,0.732688903808594,0.0,3.0808801651001,1.0,2.43677186965942,0.194190248847008,0.0,0.0,0.645101487636566,0.0,2.97274971008301,0.0,0.0,0.0,0.0,0.0,0.0,1.64266431331635,0.0,0.0,0.0,10.0833330154419,1.33633148670197 -InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,9.87128162384033,146.0,2.44967555999756,0.0,0.0,5.79561042785645,0.0,0.0,0.0,0.875,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.16666667163372,7.59643507003784,0.0,0.0,0.0,2.6198399066925,0.0,0.534522473812103,0.0,16.9452991485596,0.512891709804535,0.0,1645.06005859375,0.407229274511337,0.0,0.580476403236389,1.80074167251587,9.54046726226807,0.0,0.0,0.16666667163372,0.635506510734558,0.0,680.0,0.16666667163372,1.0,0.0,8.22262954711914,0.547409534454346,0.213089123368263,46.1089019775391,2.0,0.0,5.04648208618164,0.0,0.0,0.496193736791611,1811.08508300781,0.0962250456213951,35.7301216125488,0.0,3.29991459846497,2244.0,0.0,1.0,55.2136192321777,0.0,2.28256034851074,1.11689782142639,0.0,0.0,47.2761383056641,0.5,1.07736527919769,0.0,0.0,2114.01782226562,52.6226997375488,0.0,2.62408518791199,0.520017266273499,12.0,0.0,1.35620033740997,2695.203125,5.80735492706299,0.0,3.7276782989502,1.0,2598.23974609375,0.0,1.0,0.0,2.0,2520.44677734375,0.466666668653488,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.0,1.0,0.0,39.0,2.0,0.0,0.0,0.0,0.0,59.3199996948242,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.748913764953613,12.9015808105469,2.0,2.0,18.8104515075684,0.0,0.0,2.0,0.558789670467377,0.0,0.0,1.51637172698975,0.0,-0.271676242351532,0.0,20.3111896514893,0.0,-0.000114276852400508,0.0,2.51029205322266,3.0,0.0,13.3237352371216,4.28947687149048,2.0,0.0854881331324577,2.40368151664734,0.16666667163372,12.496955871582,6.53918361663818,2.0,0.0,0.0,2.63956999778748,0.365450888872147,9.39123249053955,1.0,8.57184410095215,-0.148586750030518,0.0,0.0,3.07159948348999,0.136082768440247,7.76993560791016,9.0,0.0,0.0,0.0,0.0,0.0,6.08528327941895,0.0,0.0,0.0,22.6800003051758,3.56999564170837 -InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,6.84000015258789,102.0,1.45804238319397,0.0,2.0,4.4963264465332,0.0,0.0,1.0,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.10257887840271,0.0,0.0,0.0,1.4622209072113,0.0,0.333333343267441,0.0,12.814884185791,0.0,0.0,1469.06005859375,0.0559016987681389,0.0,0.0600526407361031,1.84972977638245,7.06704139709473,2.0,0.0,0.0,0.0746473297476768,0.0,305.0,0.288675129413605,0.0,0.0,6.42242479324341,0.0,0.258731633424759,30.3416557312012,0.0,0.0,3.476322889328,0.0,0.0,0.144337564706802,1296.13427734375,0.0745356008410454,25.1389274597168,0.0,2.07447123527527,802.0,0.0,1.0,37.5021171569824,0.0,1.34212267398834,0.16666667163372,0.0,1.0,35.7742614746094,1.5,0.743900299072266,0.0,0.0,1479.79638671875,32.7127952575684,0.0,2.93766689300537,0.38742607831955,6.0,0.0,0.249296993017197,2016.54553222656,5.32192802429199,0.0,3.04879641532898,1.0,1840.57885742188,0.0,0.0,0.0,3.0,1753.09838867188,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,27.0,3.0,0.0,0.0,0.0,0.0,60.1699981689453,2.0,0.5,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.74714469909668,4.35397911071777,0.0,0.0,8.45763683319092,0.0,0.0,4.0,0.418490797281265,0.0,0.0,1.17203116416931,0.0,-0.232851639389992,0.0,14.7507123947144,0.0,-0.0349109284579754,0.0,2.32824087142944,2.0,0.0,9.3760290145874,3.81979632377625,1.0,0.0912217348814011,1.87243902683258,0.288675129413605,9.22469139099121,4.62952470779419,1.0,0.0,0.0,1.86849462985992,0.636082768440247,6.75450992584229,0.0,6.47435474395752,-0.0585300773382187,0.0,0.0,2.107017993927,0.16666667163372,4.782310962677,4.0,0.0,0.0,0.0,0.0,0.0,3.61370658874512,0.0,0.0,0.0,16.3718814849854,2.35476040840149 -InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,5.76000022888184,38.0,0.0833333358168602,0.0,0.0,5.53086423873901,0.0,0.0,1.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.5,0.0,6.97463417053223,0.0,0.0,271.049987792969,0.0,0.0,0.0,0.314686119556427,3.84184956550598,0.0,0.0,0.0,0.0,0.0,96.0,0.0,0.0,0.0,2.41096806526184,0.0,0.0,18.3966674804688,0.0,0.0,1.40790450572968,0.0,0.0,0.0,450.91650390625,0.0,14.0557765960693,0.0,0.294998288154602,141.0,0.0,0.0,16.3291130065918,0.0,0.167138949036598,0.0,0.0,0.0,13.6323146820068,0.598408460617065,0.0954124182462692,0.0,0.0,435.928314208984,8.66633987426758,0.0,0.0,0.025000000372529,0.0,0.0,0.0,451.004272460938,4.32192802429199,0.0,2.21041893959045,0.0,377.007293701172,0.0,0.0,0.0,0.0,265.070159912109,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,3.0,0.0,0.0,0.0,0.0,79.4800033569336,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.908526837825775,0.0,1.0,2.0,0.0,0.0,0.0,1.0,0.279083609580994,0.0,0.0,0.0,0.0,-0.215917870402336,0.0,7.98312759399414,0.0,0.0902719870209694,0.0,0.577350258827209,0.0,0.0,4.70190715789795,0.985598564147949,0.0,0.0347242802381516,0.444746911525726,0.0,3.60419034957886,0.643950521945953,1.0,0.0,0.0,0.195091232657433,0.0,2.54611206054688,0.0,0.638071179389954,-0.0830821320414543,0.0,0.0,0.135339453816414,0.0,0.977283895015717,0.0,0.0,0.0,0.0,0.0,0.0,0.721404492855072,0.0,0.0,1.0,10.0,0.402368932962418 -InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,2.22222232818604,22.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.69027423858643,0.0,0.0,19.0400009155273,0.0,0.0,0.0,0.857142865657806,2.95194792747498,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,2.99647283554077,0.0,0.551020383834839,36.8510131835938,0.0,0.0,1.71428573131561,0.0,0.0,0.0,362.415679931641,0.0,12.8069496154785,0.0,0.0,29.0,0.0,0.0,29.2324562072754,0.0,0.0,0.0,0.0,0.0,34.8510131835938,0.0,0.0,0.0,0.0,350.808044433594,0.0,0.0,0.0,0.0,0.0,0.0,0.0,342.378082275391,3.58496260643005,0.0,0.0,0.0,172.777877807617,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.592591524124146,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.20918470621109,0.0,0.0,0.0,0.0,-0.0697282329201698,0.0,5.154700756073,0.0,-0.104592353105545,0.0,0.666666686534882,2.0,0.0,2.64273452758789,1.33333337306976,4.0,0.0697282329201698,1.94381725788116,0.0,2.48803377151489,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0 -InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,2.08264470100403,38.0,0.0,0.0,5.0,1.79999995231628,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.24264049530029,0.0,0.0,520.010009765625,0.0,0.0,0.125,1.70710682868958,4.41421365737915,0.0,0.0,0.0,0.25,0.0,52.0,0.353553384542465,0.0,0.0,4.8284273147583,0.0,0.0,8.35998821258545,0.0,0.0,2.91421365737915,0.0,0.0,0.0,441.117126464844,0.0,8.66474056243896,0.0,2.06066012382507,59.0,0.0,0.0,11.3323707580566,0.0,1.45710682868958,0.0883883461356163,0.0,0.0,7.16618537902832,0.5,0.5,0.0,0.0,472.808380126953,2.0,0.0,3.70107173919678,0.0,0.0,0.0,0.176776692271233,598.176391601562,4.0,0.0,0.0,3.0,362.544189453125,0.0,0.0,0.0,0.0,89.37109375,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.50501811504364,6.08364343643188,0.0,0.0,0.0,0.0,0.0,2.0,0.113983675837517,0.0,0.0,0.0,0.0,-0.0817670300602913,0.0,6.0355339050293,0.0,0.0183147843927145,0.0,1.20710682868958,0.0,1.0,3.70710682868958,1.20710682868958,0.0,0.00603675283491611,1.70710682868958,0.25,3.72487378120422,1.45710682868958,0.0,0.0,0.0,2.06066012382507,0.0,2.20710682868958,0.0,1.20710682868958,0.000423653342295438,0.0,0.0,1.70710682868958,0.0,1.50888347625732,0.0,0.0,0.0,0.0,0.0,0.0,1.03033006191254,0.0,0.0,0.0,6.125,0.353553384542465 -InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,9.0,134.0,3.38229084014893,0.0,3.0,5.09342575073242,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.1628198623657,0.0,0.0,0.0,2.9691801071167,0.0,0.5,0.0,15.1015119552612,0.0,0.0,1286.09997558594,0.136930644512177,0.0,0.0824407413601875,1.09606504440308,8.74050235748291,0.0,0.0,0.0,0.107379287481308,0.0,346.0,0.0134987309575081,3.0,0.0,7.08116912841797,0.0,0.152135610580444,41.9068870544434,1.0,0.0,4.59855556488037,0.0,0.0,0.144337564706802,1711.43823242188,0.00301840808242559,34.9095115661621,0.0,3.59945678710938,1409.0,0.0,0.0,56.8059005737305,0.0,2.37747883796692,0.128694251179695,0.0,0.0,55.9631538391113,0.650697648525238,1.67750775814056,0.0,0.0,2057.220703125,73.9738082885742,0.0,1.71158242225647,1.01265168190002,2.0,0.0,0.229547947645187,2993.30590820312,5.70043992996216,0.0,6.76752805709839,1.0,3255.21704101562,0.0,0.0,0.0,0.474957138299942,3564.81762695312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,43.0,3.0,0.0,0.0,0.0,0.0,,5.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.743846356868744,1.02598559856415,2.0,2.0,7.61990022659302,0.0,0.0,6.0,0.971291303634644,1.0,0.0,0.646330416202545,0.0,-0.551568448543549,0.0,19.6459007263184,0.0,-0.0241425950080156,0.0,3.12221479415894,2.0,0.0,12.0736045837402,5.07971811294556,0.0,0.236136689782143,1.70890617370605,0.288675129413605,11.9942655563354,8.1603889465332,1.0,0.0,5.0,2.67664432525635,0.799125611782074,8.43130302429199,1.0,13.446964263916,-0.121181078255177,0.0,0.0,3.63026452064514,0.117851130664349,7.12264728546143,0.0,0.0,0.0,0.0,0.0,0.0,6.00067853927612,0.0,0.0,1.0,22.2908096313477,4.83287715911865 -InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,7.3125,58.0,0.272165536880493,0.0,3.0,7.03999996185303,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.908560276031494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.8562278747559,0.0,0.0,1114.03002929688,0.0,0.0,0.0,1.04010343551636,6.37158870697021,0.0,0.0,0.0,0.0,0.0,142.0,0.0,0.0,0.0,5.60686302185059,0.0,0.0559016987681389,21.2622108459473,2.0,0.0,2.49090623855591,0.0,0.0,0.0,906.892700195312,0.0,17.1702175140381,0.0,1.89851129055023,326.0,0.0,0.0,23.2254848480225,0.0,1.3264023065567,0.0,0.0,1.0,20.1667728424072,1.95206499099731,0.772484064102173,0.0,0.0,948.465698242188,21.5020313262939,0.0,4.31086349487305,0.31622776389122,0.0,0.0,0.0,1109.357421875,4.80735492706299,0.0,4.93842363357544,0.0,1069.05310058594,0.0,0.0,0.0,0.0,1058.50415039062,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,5.0,0.0,0.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.725658714771271,0.944940805435181,0.0,1.0,3.91332173347473,0.0,0.0,8.0,0.208113744854927,0.0,0.0,0.0,0.0,-0.177168428897858,0.0,11.13782787323,0.0,0.144861578941345,0.0,1.21886551380157,2.0,0.0,6.46843290328979,1.44837236404419,0.0,-0.0708579793572426,0.913992822170258,0.0,5.78513669967651,2.0526397228241,0.0,0.0,0.0,1.32603025436401,0.117851130664349,3.09706258773804,1.0,2.8844633102417,-0.00427625421434641,0.0,0.0,1.81865477561951,0.0,2.46288251876831,0.0,0.0,0.0,0.0,0.0,0.0,1.68591642379761,0.0,0.0,1.0,14.0,0.793148458003998 -InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,6.63520431518555,96.0,1.72535836696625,,1.0,3.55555558204651,0.0,,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,2.38110160827637,,0.0,0.0,0.0,,0.333333343267441,,12.9795970916748,0.0,0.0,814.090026855469,0.0,,0.0417532026767731,2.45992827415466,9.60921859741211,2.0,0.0,0.0,0.0595027692615986,,306.0,0.335410207509995,1.0,0.0,10.0795593261719,0.0,0.0501469224691391,40.3092918395996,0.0,0.0,8.13727188110352,0.0,,0.0,1307.13879394531,0.0,40.5249900817871,0.0,4.12775993347168,728.0,,0.0,54.220458984375,,2.71691417694092,0.138888895511627,,1.0,48.3471717834473,0.25,1.82020795345306,0.0,0.0,1506.0458984375,37.1948661804199,0.0,1.31000518798828,1.13288271427155,5.0,,0.280444771051407,2035.63879394531,5.24792766571045,,0.863054394721985,0.0,2011.57348632812,0.0,0.0,,0.0,1496.37646484375,0.5,0.0,,,0.0,0.5,0.0,,0.0,0.0,30.0,2.0,0.0,0.0,,0.0,130.029998779297,2.0,1.0,,,1.41421353816986,,0.0,0.0,0.0,0.0,0.766881823539734,4.11402320861816,1.0,1.0,6.5518536567688,,,0.0,0.504751443862915,0.0,0.0,0.0,,-0.357576221227646,0.0,13.8804693222046,,0.293909937143326,0.0,1.58864283561707,0.0,0.0,9.09346580505371,3.80316400527954,,-0.354140281677246,4.74324178695679,0.176776692271233,7.96138000488281,4.96548461914062,2.0,,0.0,4.57761096954346,0.242833852767944,7.12082433700562,1.0,5.25096607208252,0.258502542972565,,,2.79526042938232,0.0,4.87221908569336,4.0,0.0,0.0,,0.0,0.0,3.68945693969727,,,,15.3900003433228,2.57483100891113 -InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,21.9657135009766,350.0,9.43714332580566,0.0,6.0,11.4667711257935,0.0,0.0,3.0,0.916666686534882,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.607379555702209,0.0,7.49320316314697,0.0,4.11645174026489,0.0,39.455982208252,0.0,0.0,16417.150390625,0.0416666679084301,0.0,0.239431649446487,3.23596811294556,23.2689037322998,0.0,0.0,0.0,0.504789769649506,0.0,2548.0,0.071288488805294,3.0,0.0,19.4905586242676,0.0,0.592726051807404,75.2025527954102,5.0,0.0,14.2921676635742,0.0,0.0,0.0833333358168602,4942.9794921875,0.0347569063305855,78.3025741577148,0.0,10.8400774002075,18992.0,0.0,0.0,121.437301635742,0.0,7.5932936668396,0.506729900836945,0.0,0.0,143.1455078125,4.87547540664673,4.62508964538574,0.0,0.0,5924.15966796875,151.914642333984,0.0,15.8393592834473,3.17408180236816,7.0,0.0,1.31107461452484,8713.416015625,7.0,0.0,29.6177463531494,18.0,9852.1748046875,0.0,0.0,0.0,2.35694646835327,9957.6630859375,0.47826087474823,0.0,0.0,0.0,0.16666667163372,6.05961799621582,0.0,0.0,2.0,0.0,123.0,11.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,13.1667699813843,2.0,5.0,45.442325592041,0.0,0.0,12.0,2.11632251739502,0.0,0.0,5.5802435874939,0.0,-1.07766318321228,0.0,46.2496185302734,0.0,-0.0454118326306343,0.0,5.96148014068604,18.0,0.0,30.3532676696777,13.4904747009277,0.0,-0.134347945451736,6.3322696685791,0.221225038170815,29.1637535095215,22.9466209411621,10.0,0.0,0.0,9.326904296875,1.60626041889191,24.4122524261475,1.0,34.0477447509766,0.215791299939156,0.0,0.0,11.4996032714844,0.126679942011833,20.983907699585,0.0,0.0,0.0,0.0,0.0,0.0,17.2460155487061,0.0,0.0,0.0,51.8400001525879,12.1809005737305 -InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,14.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12959432601929,0.0,0.0,44.0200004577637,0.0,0.0,0.0,0.0,2.19801902770996,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,1.0765768289566,0.0,0.0,20.4255065917969,0.0,0.0,0.534522473812103,0.0,0.0,0.0,206.063125610352,0.0,7.90347480773926,0.0,0.303045749664307,20.0,0.0,0.0,6.90347480773926,0.0,0.0,0.0,0.0,0.0,5.90347480773926,0.0,0.0,0.0,0.0,174.897933959961,8.71275329589844,0.0,0.0,0.0,1.0,0.0,0.0,125.042137145996,3.32192802429199,0.0,0.0,0.0,74.689338684082,0.0,0.0,0.0,0.0,28.1061096191406,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.922166585922241,2.38110160827637,1.0,0.0,0.0,0.0,0.0,1.0,0.0772592276334763,0.0,0.0,0.0,0.0,-0.0332078598439693,0.0,4.12132024765015,0.0,0.0113530382514,0.0,0.0,0.0,0.0,2.41421365737915,0.0,2.0,-0.0365978591144085,0.0,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0198230687528849,0.0,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0 -InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0833333358168602,36.0,0.0,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.24486017227173,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.36656332015991,48.5999984741211,0.0,24.0400009155273,0.0,0.0,0.0,12.960000038147,10.8000001907349,0.0,0.0,0.577350258827209,0.0,0.0,12.0,0.0,0.0,0.0,28.9794406890869,1.66666662693024,0.0,26.601655960083,0.0,0.0,38.8800010681152,0.0,0.0,0.0,0.0,0.0,39.9024810791016,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.30940103530884,0.0,0.0,0.0,0.444444447755814,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.30940103530884,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0 -InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,12.69753074646,182.0,2.99500036239624,0.0,0.0,10.0017232894897,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.6993362903595,0.0,0.0,0.0,2.83667850494385,0.0,0.0,0.0,19.0046310424805,0.0,0.0,2174.10009765625,0.0,0.0,0.0835064053535461,1.96494150161743,10.6457033157349,1.0,0.0,0.0,0.12972991168499,0.0,923.0,0.276997476816177,4.0,0.0,8.73727607727051,0.0,0.0714285746216774,45.4522171020508,0.0,0.0,5.05960083007812,0.0,0.0,0.0,2024.63159179688,0.00899915397167206,41.8478088378906,0.0,2.97998738288879,4426.0,0.0,0.0,68.5800476074219,0.0,2.0638587474823,0.238835453987122,0.0,0.0,59.6956214904785,0.5,1.10510015487671,0.0,0.0,2300.72583007812,48.4770889282227,0.0,3.41147565841675,0.522680282592773,13.0,0.0,0.396553069353104,3067.30712890625,6.12928295135498,0.0,1.35937869548798,0.0,2934.60424804688,0.0,0.0,0.0,1.03291809558868,2450.2490234375,0.5,0.0,0.0,0.0,0.225138455629349,0.0,0.0,0.0,2.0,0.0,50.0,2.0,0.0,0.0,0.0,0.0,,4.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.815323829650879,18.7284889221191,2.0,2.0,20.1678562164307,0.0,0.0,4.0,0.735583603382111,0.0,0.0,6.42616891860962,0.0,-0.513915777206421,0.0,25.692024230957,0.0,0.177283003926277,0.0,5.04432916641235,0.0,0.0,16.3164291381836,6.66292095184326,0.0,0.0135939018800855,1.99808990955353,0.827350258827209,16.8730144500732,7.65622472763062,0.0,0.0,6.0,1.90088188648224,0.866025388240814,11.5512113571167,0.0,8.37044811248779,-0.0489122979342937,0.0,0.0,1.75991356372833,0.288675129413605,8.2292594909668,8.0,0.0,0.0,0.0,0.0,0.0,6.67625570297241,0.0,0.0,0.0,29.5544185638428,4.8347601890564 -InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.79289960861206,46.0,0.0,0.0,0.0,4.44444465637207,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.5,0.0,7.6492862701416,0.0,0.0,179.070007324219,0.0,0.0,0.0,0.553819298744202,3.57076072692871,0.0,0.0,0.0,0.0,0.0,94.0,0.0186432246118784,0.0,0.0,2.79270768165588,0.0,0.0,35.1737976074219,0.0,0.0,1.21125984191895,0.0,0.0,0.0,341.682891845703,0.0,24.6407566070557,0.0,0.517270445823669,168.0,0.0,0.0,34.3316535949707,0.0,0.284269422292709,0.0,0.0,0.0,22.4316387176514,0.25,0.146458253264427,0.0,0.0,340.519897460938,22.2203903198242,0.0,0.5,0.0,0.0,0.0,0.0,375.244720458984,4.45943164825439,0.0,0.400000005960464,0.0,310.168304443359,0.0,0.0,0.0,0.0,243.106704711914,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,12.0,2.0,0.0,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.729863286018372,0.0,2.0,1.0,1.0,0.0,0.0,0.0,0.62253075838089,0.0,0.0,0.0,0.0,-0.606948912143707,0.0,8.90577697753906,0.0,0.545852959156036,0.0,1.33502495288849,0.0,0.0,5.03782272338867,2.12078189849854,2.0,-0.253500878810883,0.504617691040039,0.176776692271233,4.45028877258301,1.92951393127441,3.0,0.0,0.0,0.386088639497757,0.0,3.03234791755676,1.0,1.3216780424118,-0.153742998838425,0.0,0.0,0.272350877523422,0.0,1.24069023132324,0.0,0.0,0.0,0.0,0.0,0.0,0.901047587394714,0.0,0.0,0.0,11.0,0.40824830532074 -InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,5.36507940292358,72.0,0.856304705142975,0.0,0.0,3.5,0.75,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.5,0.0,3.1143274307251,0.0,0.0,0.0,0.0,0.0,7.02318143844604,0.0,0.0,114.089996337891,0.0,0.0,0.0240562614053488,0.335410207509995,3.49831628799438,0.0,0.0,0.0,0.0322748608887196,0.0,147.0,0.0,0.0,0.0,2.47893881797791,0.0,0.0372678004205227,20.7267780303955,0.0,0.0,1.51975381374359,0.0,0.0,0.0,534.051452636719,0.0,18.8193511962891,0.0,0.895774662494659,354.0,0.0,0.0,26.3130702972412,0.0,0.58013653755188,0.0680413842201233,0.0,0.0,25.9822158813477,0.0,0.238571837544441,0.0,0.0,616.97412109375,23.5636234283447,0.0,0.0,0.0935294553637505,6.0,0.0,0.117851130664349,825.737976074219,4.90689039230347,0.0,0.0,0.0,776.669311523438,0.0,0.0,0.0,0.0,573.351501464844,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,102.419998168945,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.491890698671341,1.5,0.0,0.0,6.2402515411377,0.0,0.0,0.0,0.178043529391289,0.0,0.0,0.0,0.0,0.0247188322246075,0.0,11.5854215621948,0.0,0.0253361593931913,0.0,1.5,0.0,0.0,6.9135913848877,2.99156379699707,0.0,-0.00217214855365455,0.535280406475067,0.0,6.71939659118652,2.87944531440735,0.0,0.0,0.0,0.532125055789948,0.5,4.6449236869812,6.0,4.55764055252075,-0.204676657915115,0.0,0.0,0.580078661441803,0.0,3.08827424049377,3.0,0.0,0.0,0.0,0.0,0.0,2.83909130096436,0.0,0.0,0.0,13.0666666030884,1.94140303134918 -InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,2.72222232818604,42.0,0.136082768440247,0.0,0.0,1.4693877696991,0.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.67926454544067,0.0,0.0,289.010009765625,0.0,0.0,0.0240562614053488,0.344576835632324,2.96762371063232,0.0,0.0,0.0,0.0588708110153675,0.0,63.0,0.0,2.0,0.0,2.24041557312012,0.0,0.0645497217774391,9.77446937561035,0.0,0.0,1.43949389457703,0.0,0.0,0.0,443.674011230469,0.0,9.33209228515625,0.0,0.805660843849182,82.0,0.0,0.0,12.6641836166382,0.0,0.366929084062576,0.0680413842201233,0.0,0.0,12.3283681869507,0.25,0.165854141116142,0.0,0.0,481.422241210938,4.33209180831909,0.0,2.0800838470459,0.0215165745466948,4.0,0.0,0.20412415266037,608.240539550781,4.16992521286011,0.0,3.30192732810974,0.0,489.168029785156,0.0,0.0,0.0,0.0,159.095596313477,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,2.0,0.0,0.0,0.0,0.0,20.2299995422363,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.675917029380798,2.38110160827637,0.0,0.0,4.58575630187988,0.0,0.0,2.0,0.0539319403469563,0.0,0.0,0.0,0.0,-0.0224312208592892,0.0,6.85337114334106,0.0,0.00621890975162387,0.0,0.663854598999023,0.0,0.0,4.21521425247192,1.73396909236908,0.0,-0.0118222991004586,0.616456806659698,0.0,3.74458813667297,1.97939205169678,0.0,0.0,0.0,0.658118009567261,0.272165536880493,3.11406874656677,0.0,2.19038987159729,0.00106863863766193,0.0,0.0,0.579869508743286,0.0,1.84842574596405,3.0,0.0,0.0,0.0,0.0,0.0,1.07210290431976,0.0,0.0,0.0,7.11111116409302,0.526099443435669 -InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,7.13580226898193,92.0,0.998791873455048,0.0,0.0,4.23140478134155,0.0,0.0,0.0,0.800000011920929,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.08567523956299,0.0,0.0,0.0,0.0,1.0,1.5,0.0,13.0717735290527,0.0,0.0,442.089996337891,0.0,0.0,0.020833333954215,0.804750144481659,6.66548347473145,0.0,0.0,0.0,0.0812850072979927,0.0,260.0,0.0186432246118784,1.0,0.0,5.01549291610718,0.0,0.171398758888245,58.5993041992188,0.0,0.0,3.59411907196045,0.0,0.0,0.0,1166.32177734375,0.0,37.5442314147949,0.0,2.09565162658691,690.0,0.0,0.0,50.7096786499023,0.0,1.43395364284515,0.0555555559694767,0.0,0.0,63.0693283081055,0.25,0.720889091491699,0.0,0.0,1330.04467773438,62.7333717346191,0.0,1.00943446159363,0.307068049907684,6.0,0.0,0.198741674423218,1811.876953125,5.24792766571045,0.0,1.71603500843048,0.0,1867.7900390625,0.0,0.0,0.0,0.0,1513.76220703125,0.444444447755814,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,30.0,2.0,0.0,0.0,0.0,0.0,54.5699996948242,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.777140259742737,0.908560276031494,1.0,1.0,8.04132747650146,0.0,0.0,0.0,0.666208922863007,0.0,0.0,0.0,0.0,-0.596909403800964,0.0,14.6293916702271,0.0,0.544003784656525,0.0,1.93663287162781,0.0,0.0,8.86352062225342,4.22742748260498,4.0,-0.2851822078228,1.72501111030579,0.176776692271233,7.95732975006104,5.31957340240479,3.0,0.0,0.0,1.88407516479492,0.330933094024658,6.68179798126221,1.0,6.78714323043823,-0.0866011530160904,0.0,0.0,2.41619873046875,0.0,4.3146333694458,2.0,0.0,0.0,0.0,0.0,0.0,3.38010263442993,0.0,0.0,0.0,17.0526313781738,2.01213026046753 -InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,6.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,10.0200004577637,0.0,0.0,0.0,0.0,1.60356748104095,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.909137308597565,0.0,0.0,18.4255065917969,0.0,0.0,0.0,0.0,0.0,0.0,91.8749542236328,0.0,5.90347480773926,0.0,0.0,4.0,0.0,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.6561908721924,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.617235898971558,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,0.0,0.0,0.0,0.0,-0.0697282329201698,0.0,2.70710682868958,0.0,0.0174320582300425,0.0,0.0,0.0,0.0,1.41421353816986,0.0,2.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0 -InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,5.02422142028809,60.0,0.59160703420639,0.0,0.0,3.70370364189148,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.965489387512207,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.29875659942627,0.0,0.0,420.040008544922,0.0,0.0,0.0277777779847383,0.541565895080566,4.21047210693359,1.0,0.0,0.0,0.0453859269618988,0.0,157.0,0.0,0.0,0.0,3.26790857315063,0.0,0.0456435456871986,22.2071990966797,0.0,0.0,1.75364923477173,0.0,0.0,0.0,706.278747558594,0.0,16.1147556304932,0.0,0.89448881149292,268.0,0.0,0.0,22.7027645111084,0.0,0.660433828830719,0.0833333358168602,0.0,1.0,20.730676651001,0.5,0.272253513336182,0.0,0.0,765.173095703125,13.1144771575928,0.0,1.46059346199036,0.112152680754662,6.0,0.0,0.142258897423744,946.469360351562,4.70043992996216,0.0,1.56827390193939,0.0,801.541137695312,0.0,0.0,0.0,0.0,540.240295410156,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,2.0,0.0,0.0,0.0,0.0,32.3400001525879,2.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.731638610363007,3.30192732810974,0.0,1.0,6.29469060897827,0.0,0.0,0.0,0.261200189590454,0.0,0.0,0.0,0.0,-0.227284252643585,0.0,9.84493541717529,0.0,0.191924899816513,0.0,1.0618349313736,0.0,0.0,6.09222412109375,1.99129748344421,1.0,-0.0961920469999313,0.673308968544006,0.0,5.5829005241394,1.60202610492706,0.0,0.0,0.0,0.459647655487061,0.235702261328697,3.97861790657043,1.0,2.31512570381165,-0.00862500723451376,0.0,0.0,0.55603301525116,0.0,2.36276650428772,4.0,0.0,0.0,0.0,0.0,0.0,2.03083920478821,0.0,0.0,0.0,11.0769233703613,1.00364136695862 -InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,11.5226335525513,96.0,0.734201729297638,0.0,4.0,13.1944446563721,0.0,0.0,0.0,0.875,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.57367265224457,0.0,0.0,0.0,0.508132755756378,0.0,0.40824830532074,0.0,15.439923286438,0.0,0.0,2563.03002929688,0.0,0.0,0.0,1.58550930023193,8.26603126525879,0.0,0.0,0.0,0.0,0.0,486.0,0.144337564706802,1.0,0.0,6.97328424453735,0.0,0.0,24.3234062194824,2.0,0.0,3.64492082595825,0.0,0.0,0.0,1209.50207519531,0.0,22.6604595184326,0.0,2.08273434638977,1414.0,0.0,0.0,30.0991134643555,0.0,1.06205248832703,0.0,0.0,0.0,25.3283672332764,2.83274626731873,0.934358060359955,0.0,0.0,1262.01391601562,25.3246440887451,0.0,9.20641326904297,0.353515654802322,3.0,0.0,0.0,1494.00817871094,5.45943164825439,0.0,5.29394674301147,5.0,1338.05395507812,0.0,0.0,0.0,1.76868712902069,1264.48999023438,0.466666668653488,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,1.0,0.0,24.0,7.0,0.0,0.0,0.0,0.0,35.5299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.747480154037476,7.21301317214966,1.0,2.0,7.7428503036499,0.0,0.0,6.0,0.437928080558777,0.0,0.0,1.84445309638977,0.0,-0.264170497655869,0.0,17.1733627319336,0.0,0.0441020168364048,0.0,2.48138046264648,2.0,0.0,10.1587028503418,2.8051815032959,0.0,0.0228212457150221,1.66695773601532,0.25,9.52166557312012,3.30327105522156,2.0,0.0,0.0,1.53779053688049,0.0,5.57994174957275,1.0,2.23771119117737,-0.031683687120676,0.0,0.0,0.939179301261902,0.0,3.77066683769226,0.0,0.0,0.0,0.0,0.0,0.0,1.82325112819672,0.0,0.0,0.0,22.0,1.63641583919525 -InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,10.7142858505249,100.0,1.51284730434418,0.0,7.0,6.57439422607422,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.38240623474121,0.0,0.25,0.0,0.0,0.0,0.400000005960464,0.0,15.078501701355,0.0,0.0,2139.05004882812,0.0,0.0,0.0416666679084301,1.03424668312073,9.43458557128906,0.0,0.0,0.0,0.0843168050050735,0.0,412.0,0.0,0.0,0.0,7.60739374160767,0.0,0.0644884407520294,30.8111476898193,2.0,0.0,4.98520183563232,0.0,0.0,0.0,1480.32507324219,0.0,27.0554981231689,0.0,4.0403413772583,1139.0,0.0,0.0,35.5004615783691,0.0,2.33313965797424,0.0555555559694767,0.0,0.0,35.9912605285645,0.677962005138397,1.68657195568085,0.0,0.0,1640.74975585938,42.7083549499512,0.0,5.45093011856079,0.936723589897156,3.0,0.0,0.182469829916954,2102.47412109375,5.45943164825439,0.0,4.58241033554077,6.0,2225.64282226562,0.0,0.0,0.0,0.0,2153.13891601562,0.461538463830948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.0,4.0,0.0,0.0,0.0,0.0,81.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.767316102981567,4.64519691467285,0.0,3.0,13.5262975692749,0.0,0.0,6.0,0.404798656702042,0.0,0.0,0.0,0.0,-0.0324551537632942,0.0,16.5351696014404,0.0,-0.121960677206516,0.0,1.24198162555695,3.0,0.0,10.527606010437,2.50548505783081,0.0,-0.177381709218025,1.66449368000031,0.0,8.68988037109375,4.83079957962036,1.0,0.0,0.0,2.72431468963623,0.212690398097038,6.37381029129028,2.0,6.02659177780151,0.0492611974477768,0.0,0.0,2.91651368141174,0.0,5.69061088562012,0.0,0.0,0.0,0.0,0.0,0.0,3.64927268028259,0.0,0.0,1.0,20.0454540252686,2.85413098335266 -InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,5.55765581130981,78.0,0.786863386631012,0.0,0.0,3.25,0.75,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,3.53277564048767,0.0,3.1143274307251,0.0,0.0,0.0,0.0,0.0,7.94583129882812,0.0,0.0,201.089996337891,0.0,0.0,0.020833333954215,0.440438449382782,3.92096614837646,0.0,0.0,0.0,0.0487841814756393,0.0,158.0,0.0,1.0,0.0,2.88035082817078,0.0,0.0984888970851898,21.7267780303955,0.0,0.0,1.94183719158173,0.0,0.0,0.0,641.642272949219,0.0,19.8193511962891,0.0,1.15422284603119,408.0,0.0,0.0,28.3130702972412,0.0,0.676073610782623,0.0555555559694767,0.0,0.0,30.3145866394043,0.0,0.311330437660217,0.0,0.0,749.442321777344,29.8919906616211,0.0,0.666666686534882,0.101455949246883,5.0,0.0,0.151780605316162,1039.01818847656,5.0,0.0,2.0,0.0,1047.21899414062,0.0,0.0,0.0,0.0,778.664245605469,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,1.0,0.0,0.0,0.0,0.0,102.419998168945,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.494092851877213,0.5,0.0,0.0,5.11154460906982,0.0,0.0,1.0,0.17491489648819,0.0,0.0,0.0,0.0,0.0169459618628025,0.0,12.4556655883789,0.0,0.0294029656797647,0.0,1.63128232955933,0.0,0.0,7.34111166000366,3.47864675521851,0.0,0.0129863806068897,0.878476858139038,0.0,7.15036106109619,4.55761384963989,0.0,0.0,0.0,0.983613908290863,0.595967054367065,5.15594100952148,6.0,6.33161878585815,-0.214661285281181,0.0,0.0,1.05387628078461,0.0,3.84511208534241,2.0,0.0,0.0,0.0,0.0,0.0,2.87405204772949,0.0,0.0,0.0,14.0625,2.1725332736969 -InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,3.11111116409302,34.0,0.144337564706802,0.0,5.0,2.22222232818604,0.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.92996120452881,0.0,0.0,305.019989013672,0.0,0.0,0.0,0.0707106813788414,3.11699485778809,0.0,0.0,0.0,0.0,0.0,53.0,0.0,0.0,0.0,2.10860872268677,0.0,0.0,9.13445663452148,0.0,0.0,1.35281479358673,0.0,0.0,0.0,349.253570556641,0.0,8.66446208953857,0.0,0.858864784240723,61.0,0.0,0.0,10.2179288864136,0.0,0.538210809230804,0.0,0.0,0.0,9.99655437469482,0.0,0.341227769851685,0.0,0.0,359.273864746094,2.66418385505676,0.0,0.0,0.0353553406894207,0.0,0.0,0.0,390.70556640625,4.0,0.0,0.0,4.0,391.257781982422,0.0,0.0,0.0,0.0,65.222282409668,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.418953388929367,5.84190702438354,1.0,1.0,2.44179677963257,0.0,0.0,1.0,0.149716675281525,0.0,0.0,0.0,0.0,-0.0923533365130424,0.0,5.81999111175537,0.0,0.0312913693487644,0.0,0.288675129413605,0.0,0.0,3.8938467502594,0.40824830532074,0.0,-0.00867316219955683,0.100000001490116,0.0,3.09673547744751,0.433012694120407,0.0,0.0,0.0,0.106066018342972,0.0,2.1438467502594,0.0,0.40824830532074,-0.00512320687994361,0.0,0.0,0.100000001490116,0.0,1.48348951339722,0.0,0.0,0.0,0.0,0.0,0.0,1.02604758739471,0.0,0.0,0.0,6.125,0.709305644035339 -InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,20.3136005401611,98.0,1.14073717594147,0.0,16.0,24.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0500000007450581,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.9684085845947,0.0,0.0,3625.07006835938,0.0,0.0,0.0,0.144337564706802,9.99156379699707,3.0,0.0,0.0,0.0,0.0,812.0,0.0,0.0,0.606540024280548,6.67354440689087,0.0,0.0,27.5199165344238,0.0,1.57772159576416,4.19156122207642,0.0,0.0,0.0,1259.99682617188,0.0,25.6618518829346,0.0,2.73532772064209,2556.0,0.0,0.0,27.8246688842773,0.0,1.77255725860596,0.0,0.0,0.0,23.3294811248779,0.0,1.13911056518555,0.0,0.0,1248.67919921875,22.3294811248779,0.0,0.0,0.724666953086853,0.0,0.0,0.0,1254.91662597656,5.64385604858398,0.0,0.0,12.0,1154.26879882812,0.0,0.0,0.0,0.0,1100.14270019531,0.5,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,2.0,0.0,0.0,135.830001831055,0.0,0.264566838741302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.81237256526947,25.3299427032471,0.0,2.0,3.79973816871643,0.0,0.0,4.0,0.274783402681351,0.0,0.0,0.0,0.0,-0.218885973095894,0.0,18.589729309082,0.0,0.112157717347145,0.0,0.816496610641479,0.0,0.0,12.1258974075317,0.577350258827209,0.0,-0.0243804603815079,0.102062076330185,0.0,9.37545204162598,0.40824830532074,0.0,0.0,0.0,0.0721687823534012,0.0,5.56294870376587,0.0,0.288675129413605,-0.0056712687946856,0.0,0.0,0.0510310381650925,0.0,3.75682210922241,0.0,0.0,0.0,0.0,0.0,0.0,2.53147435188293,0.0,0.0,0.0,25.0,1.70163440704346 -InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,11.6201581954956,164.0,2.06637763977051,0.0,0.0,8.62809944152832,0.0,0.0,2.0,0.888888895511627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.71950435638428,0.0,0.25,0.0,2.80724143981934,0.0,0.428972601890564,0.0,15.8044118881226,0.0,0.0,772.150024414062,0.0,0.0,0.0481125228106976,0.88196462392807,8.3184814453125,0.0,0.0,0.0,0.0780694037675858,0.0,867.0,0.027857543900609,1.0,0.0,6.00929927825928,0.0,0.0984628722071648,55.5469589233398,0.0,0.0,3.57955932617188,0.0,0.0,0.0,1431.2666015625,0.00259783212095499,42.2633094787598,0.0,2.23681163787842,3429.0,0.0,0.0,73.8060455322266,0.0,1.30607664585114,0.136082768440247,0.0,0.0,73.2384414672852,0.0,0.602151036262512,0.0,0.0,1653.5283203125,77.2206039428711,0.0,0.0,0.280600190162659,11.0,0.0,0.339632898569107,2262.330078125,6.0,0.0,0.0,0.0,2274.02905273438,0.0,0.0,0.0,0.0,2053.78881835938,0.470588237047195,0.0,0.0,0.0,0.333333343267441,0.333333343267441,0.0,0.0,2.0,0.0,49.0,0.0,0.0,0.0,0.0,0.0,83.6399993896484,6.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.458728224039078,3.48490142822266,1.0,2.0,13.0609283447266,0.0,0.0,2.0,1.34256958961487,0.0,0.0,1.45992827415466,0.0,-0.888852179050446,0.0,24.267219543457,0.0,0.337180703878403,0.0,4.52864742279053,1.0,0.0,14.692195892334,6.42000913619995,1.0,-0.0583386234939098,1.27839088439941,0.557677507400513,15.2916603088379,9.63953590393066,2.0,0.0,8.0,1.45984244346619,0.846352696418762,10.2964544296265,0.0,12.881706237793,-0.213429600000381,0.0,0.0,1.49765920639038,0.144337564706802,8.44578742980957,6.0,0.0,0.0,0.0,0.0,0.0,5.78937005996704,0.0,0.0,0.0,28.2387504577637,3.44602537155151 -InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,7.78799343109131,140.0,2.62852501869202,0.0,0.0,4.54321002960205,0.0,0.0,0.0,0.833333313465118,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,8.22002506256104,0.0,0.0,0.0,3.49456715583801,0.0,0.0,0.0,14.1694602966309,0.0,0.0,575.140014648438,0.0430331490933895,1.0,0.126026153564453,1.31652355194092,7.96703433990479,1.0,0.0,0.0,0.226470544934273,0.0,455.0,0.0369084998965263,1.0,0.200000002980232,6.8052282333374,0.0,0.309225648641586,58.7799453735352,0.0,0.666666686534882,4.86111354827881,0.0,0.0,0.0785674229264259,1841.35717773438,0.0100173121318221,41.481071472168,0.70710676908493,3.59393405914307,1575.0,0.0,0.0,77.2592468261719,0.0,2.21415400505066,0.280400365591049,0.0,1.0,77.9726333618164,0.0,1.25060284137726,0.0,0.0,2244.41918945312,86.0867233276367,0.0,0.0,0.752675712108612,5.0,0.0,0.583555698394775,3354.11401367188,5.70043992996216,0.0,0.0,2.0,3512.50146484375,0.0,1.0,0.0,0.0,3304.50073242188,0.454545468091965,1.0,0.0,0.0,0.111111111938953,0.0,0.0,0.0,2.0,0.0,46.0,0.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.955593645572662,0.721124768257141,0.0,0.0,7.67534255981445,0.0,0.0,2.0,0.949873328208923,0.0,0.0,1.39717316627502,0.0,-0.364611893892288,0.0,20.0245800018311,0.0,-0.0919504836201668,0.0,4.2318811416626,3.0,0.0,11.7849292755127,7.09564399719238,2.0,0.177783161401749,2.51486754417419,0.577350258827209,12.725323677063,9.99456119537354,0.0,0.0,6.0,3.62379121780396,1.38933706283569,9.2153377532959,1.0,15.3726072311401,-0.412363022565842,0.0,0.0,4.34251403808594,0.311004221439362,7.24351835250854,2.0,0.0,0.0,0.0,0.0,0.0,5.92833662033081,0.0,0.0,0.0,22.2908096313477,3.58386874198914 -InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,6.85714292526245,116.0,2.10506391525269,0.0,0.0,4.30839014053345,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.86643552780151,0.0,0.0,0.0,1.69891178607941,0.0,0.577350258827209,0.0,14.7491464614868,0.0,0.0,1387.06994628906,0.0263523142784834,0.0,0.0579439327120781,2.20462489128113,7.7752423286438,1.0,0.0,0.0,0.13613785803318,0.0,350.0,0.288675129413605,0.0,0.0,7.30938148498535,0.0,0.283064633607864,40.4688911437988,0.0,0.0,3.63718104362488,0.0,0.0,0.0962250456213951,1533.22973632812,0.0589255653321743,29.422477722168,0.0,2.43437957763672,1031.0,0.0,1.0,47.8993873596191,0.0,1.6330189704895,0.255448669195175,0.0,1.0,51.720890045166,1.90365397930145,0.932654917240143,0.0,0.0,1794.19519042969,54.5051040649414,0.0,1.78986060619354,0.528089702129364,6.0,0.0,0.529612004756927,2581.24340820312,5.45943164825439,0.0,7.28521108627319,1.0,2499.61938476562,0.0,0.0,0.0,2.07621812820435,2290.03930664062,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,1.0,0.0,34.0,5.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.819672822952271,0.333333343267441,0.0,1.0,6.50159645080566,0.0,0.0,6.0,0.537991583347321,0.0,0.0,0.365148365497589,0.0,-0.350719213485718,0.0,16.6543369293213,0.0,0.10136341303587,0.0,3.06455016136169,2.0,0.0,10.0912427902222,4.85551023483276,2.0,0.00276576145552099,2.1981954574585,0.288675129413605,10.6549472808838,6.57274723052979,2.0,0.0,0.0,2.45004916191101,0.798869490623474,7.34685468673706,1.0,9.7881441116333,-0.052063200622797,0.0,0.0,2.89425873756409,0.144337564706802,5.88321685791016,2.0,0.0,0.0,0.0,0.0,0.0,4.83872890472412,0.0,0.0,0.0,18.3402652740479,3.20738816261292 -InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,3.86776852607727,76.0,1.57757937908173,0.0,2.0,1.75999999046326,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.60305976867676,0.0,0.0,659.039978027344,0.212861090898514,0.0,0.192339852452278,0.34552201628685,6.02056169509888,3.0,0.0,0.0,0.215128555893898,0.0,177.0,0.0,0.0,0.0,4.66793203353882,0.0,0.0502961166203022,21.2077178955078,0.0,0.0,3.66204619407654,0.0,0.0,0.240562617778778,1046.23681640625,0.0,20.3366813659668,0.0,2.94604754447937,293.0,0.0,0.0,27.4727191925049,0.0,1.62337851524353,0.358304977416992,0.0,0.0,20.3868732452393,0.0,1.03595471382141,0.0,0.0,1226.00463867188,19.2240390777588,0.0,0.0,0.670545279979706,6.0,0.0,0.537174642086029,1694.97827148438,4.80735492706299,0.0,0.0,1.0,1269.35095214844,0.0,0.0,0.0,0.0,1042.81079101562,0.428571432828903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,,2.0,1.14471423625946,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.688822329044342,4.68483638763428,0.0,0.0,8.68047523498535,0.0,0.0,2.0,0.195644080638885,0.0,0.0,0.0,0.0,-0.12717941403389,0.0,9.38046932220459,0.0,-0.0122238481417298,0.0,0.666666686534882,2.0,0.0,6.93265295028687,1.79911375045776,0.0,0.0627132728695869,0.851616382598877,0.0,6.08063745498657,2.91918921470642,0.0,0.0,0.0,1.36096084117889,0.16666667163372,5.34399080276489,0.0,3.5646960735321,-0.0218615140765905,0.0,0.0,1.33763945102692,0.0,4.59271669387817,4.0,0.0,0.0,0.0,0.0,0.0,3.23723077774048,0.0,0.0,1.0,9.2421875,2.26744174957275 -InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,5.36507940292358,72.0,0.856304705142975,0.0,3.0,3.5,6.37712240219116,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,3.1143274307251,0.0,0.0,0.0,0.0,0.0,7.25409173965454,0.0,0.0,231.119995117188,0.0,0.0,0.0316227748990059,0.400000005960464,3.59281182289124,0.0,0.0,0.0,0.0424264073371887,0.0,147.0,0.0,0.0,0.0,2.65711736679077,0.0,0.0500000007450581,21.8067417144775,0.0,0.0,1.6722936630249,0.0,0.0,0.0,512.030212402344,0.0,20.3978710174561,0.0,1.00931572914124,354.0,0.0,0.0,28.7212791442871,0.0,0.667389750480652,0.0680413842201233,0.0,3.0,27.6435871124268,0.0,0.266233772039413,0.0,0.0,590.584045410156,26.2201118469238,0.0,0.0,0.113099835813046,0.0,0.0,0.117851130664349,793.209838867188,4.90689039230347,0.0,0.0,0.0,745.153259277344,0.0,0.0,0.0,0.0,545.465576171875,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.468774735927582,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.263083457946777,0.0,0.0,0.0,0.0,-0.214691951870918,0.0,11.5854215621948,0.0,0.38452285528183,0.0,1.5,0.0,0.0,6.9135913848877,2.99156379699707,0.0,-0.391737699508667,0.654698491096497,0.0,6.71939659118652,2.87944531440735,0.0,0.0,0.0,0.652071237564087,0.5,4.6449236869812,6.0,4.55764055252075,0.226417884230614,0.0,0.0,0.734403192996979,0.0,3.08827424049377,0.0,0.0,0.0,0.0,0.0,0.0,2.83909130096436,0.0,0.0,0.0,13.0666666030884,1.94140303134918 -InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,9.84959983825684,90.0,1.25108897686005,0.0,3.0,6.11999988555908,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32963848114014,0.0,0.512992799282074,0.0,0.0,0.0,2.3292121887207,0.0,11.3802108764648,0.0,0.0,916.059997558594,0.0,0.0,0.0277777779847383,0.286596477031708,6.18588733673096,0.0,0.0,0.0,0.0277777779847383,0.0,354.0,0.0,2.0,0.0,3.64720773696899,0.0,0.0448895953595638,24.6468143463135,0.0,0.0,2.26876330375671,0.0,0.0,0.0,920.075134277344,0.0,22.9888286590576,0.0,1.45283901691437,891.0,0.0,0.0,30.31223487854,0.0,0.817119419574738,0.0833333358168602,0.0,0.0,32.2019500732422,0.0833333358168602,0.387391597032547,0.0,0.0,1016.77294921875,32.9776573181152,0.0,2.4896399974823,0.204248741269112,4.0,0.0,0.0962250456213951,1289.36865234375,5.32192802429199,0.0,1.79132831096649,0.0,1331.41723632812,0.0,0.0,0.0,0.0,1196.66528320312,0.5,0.0,0.0,0.0,0.0,0.608220219612122,0.0,0.0,0.0,0.0,27.0,2.0,0.0,0.0,0.0,0.0,78.9000015258789,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.856904268264771,5.29627513885498,3.0,3.0,11.0235061645508,0.0,0.0,5.0,0.850766003131866,0.0,0.0,0.0,0.0,-0.526425659656525,0.0,14.9578189849854,0.0,0.116195566952229,0.0,1.03224515914917,0.0,0.0,9.59575366973877,2.35373115539551,0.0,0.202155575156212,0.571114242076874,0.0,7.82660627365112,3.59164381027222,3.0,0.0,0.0,0.732654929161072,0.248005643486977,5.97696113586426,3.0,4.83167171478271,-0.578171849250793,0.0,0.0,0.738219618797302,0.0,4.66928100585938,4.0,0.0,0.0,0.0,0.0,0.0,3.28544139862061,0.0,0.0,0.0,18.0499992370605,1.86520433425903 -InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,7.34999990463257,72.0,0.727913200855255,0.0,3.0,4.81663513183594,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.793700516223907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.1448211669922,0.0,0.0,784.039978027344,0.0,0.0,0.0277777779847383,0.530440151691437,6.69466495513916,0.0,0.0,0.0,0.0511388927698135,0.0,246.0,0.0,1.0,0.0,4.71636581420898,0.0,0.0559016987681389,30.9749641418457,0.0,0.0,3.53200483322144,0.0,0.0,0.0,1105.55578613281,0.0,22.121955871582,0.0,2.34814858436584,505.0,0.0,0.0,31.1289596557617,0.0,1.39078009128571,0.0833333358168602,0.0,1.0,31.7450771331787,0.25,0.839963138103485,0.0,0.0,1197.79089355469,24.7933387756348,0.0,3.01045894622803,0.48274952173233,5.0,0.0,0.142258897423744,1458.7119140625,5.0,0.0,1.10064244270325,0.0,1371.47229003906,0.0,0.0,0.0,0.0,1010.85333251953,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,2.0,0.0,0.0,0.0,0.0,45.6100006103516,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.512072622776031,6.21063280105591,0.0,1.0,8.25508785247803,0.0,0.0,5.0,0.237367153167725,0.0,0.0,0.0,0.0,-0.187085449695587,0.0,11.9662551879883,0.0,0.143806740641594,0.0,0.89516818523407,0.0,0.0,7.66823387145996,1.9591121673584,1.0,-0.082731194794178,1.14199006557465,0.0,6.25710821151733,2.42052221298218,0.0,0.0,0.0,1.40148568153381,0.117851130664349,5.01917791366577,1.0,2.31119966506958,0.014423456043005,0.0,0.0,1.19400525093079,0.0,3.44549965858459,4.0,0.0,0.0,0.0,0.0,0.0,2.21497464179993,0.0,0.0,1.0,14.0625,1.25668525695801 -InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,5.77777767181396,64.0,0.556294977664948,0.0,0.0,4.88888883590698,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.98270320892334,0.0,0.0,0.0,0.0,0.0,0.5,0.0,8.82332038879395,0.0,0.0,494.040008544922,0.0,0.0,0.0277777779847383,0.540044903755188,4.65366125106812,0.0,0.0,0.0,0.043919637799263,0.0,176.0,0.0,0.0,0.0,3.477290391922,0.0,0.0,23.6216793060303,0.0,0.0,1.60915231704712,0.0,0.0,0.0,717.239807128906,0.0,17.2803840637207,0.0,1.07780790328979,335.0,0.0,0.0,24.7814311981201,0.0,0.538180232048035,0.0833333358168602,0.0,0.0,20.3983058929443,0.5,0.276656687259674,0.0,0.0,773.147521972656,20.8851184844971,0.0,1.19389832019806,0.0939000621438026,6.0,0.0,0.142258897423744,946.474548339844,4.80735492706299,0.0,2.49915194511414,1.0,800.034729003906,0.0,0.0,0.0,0.0,653.271606445312,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,2.0,0.0,0.0,0.0,0.0,41.8199996948242,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.916679680347443,3.53277564048767,0.0,1.0,5.98511123657227,0.0,0.0,2.0,0.300720065832138,0.0,0.0,0.0,0.0,-0.249794781208038,0.0,10.5520420074463,0.0,0.169149279594421,0.0,1.18972265720367,1.0,0.0,6.57538747787476,1.31986618041992,1.0,-0.0679980739951134,0.483002573251724,0.0,6.10822629928589,2.30465960502625,1.0,0.0,0.0,0.584433495998383,0.0,3.65447378158569,0.0,2.19481444358826,0.0127077400684357,0.0,0.0,0.464042842388153,0.0,3.24380040168762,4.0,0.0,0.0,0.0,0.0,0.0,1.84395241737366,0.0,0.0,0.0,12.0714282989502,1.24631714820862 -InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,2.75,64.0,0.20833332836628,0.0,2.0,1.70132327079773,0.0,0.0,0.0,0.666666686534882,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.62865054607391,0.0,0.0,0.0,0.0,0.0,7.78142642974854,0.0,0.0,352.059997558594,0.0,0.0,0.0939849615097046,1.28307926654816,5.2593731880188,0.0,0.0,0.0,0.341446727514267,0.0,94.0,0.102189891040325,0.0,0.0,5.27919578552246,0.0,0.510542154312134,27.3533821105957,0.0,0.0,4.37070941925049,0.0,0.0,0.0,1133.42126464844,0.0510949455201626,28.9047393798828,0.0,2.87352848052979,172.0,0.0,0.0,34.2243843078613,0.0,2.05656957626343,0.0416666679084301,0.0,0.0,33.4524269104004,0.333333343267441,0.98984706401825,0.0,0.0,1301.27233886719,21.5539665222168,0.0,1.15470051765442,0.247461766004562,2.0,0.0,0.25,1954.45104980469,4.58496236801147,0.0,2.82842707633972,0.0,1747.31066894531,0.0,0.0,0.0,0.0,748.698120117188,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,2.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.489183604717255,1.0,0.0,2.0,1.63299322128296,0.0,0.0,4.0,0.324301987886429,0.0,0.0,0.0,0.0,-0.0540415570139885,0.0,9.56891441345215,0.0,0.0306772291660309,0.0,2.43428707122803,0.0,0.0,5.27249097824097,4.67830371856689,0.0,-0.144587486982346,2.93629193305969,0.40824830532074,6.05451250076294,5.56049585342407,0.0,0.0,0.0,3.81399273872375,0.888071179389954,4.62899303436279,4.0,7.9629077911377,-0.192828223109245,0.0,0.0,5.22934675216675,0.235702261328697,2.45323276519775,0.0,0.0,0.0,0.0,0.0,0.0,1.91871500015259,0.0,0.0,0.0,10.0833330154419,0.788675129413605 -InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,7.08692455291748,122.0,2.38838219642639,0.0,0.0,4.34567880630493,0.5,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,7.00029993057251,0.0,0.595275402069092,0.0,0.0,0.0,0.0,0.0,13.8193988800049,0.0,0.0,790.119995117188,0.0288675129413605,0.0,0.0925863832235336,1.37206614017487,7.96466159820557,2.0,0.0,0.0,0.159043774008751,0.0,367.0,0.0722591653466225,0.0,0.0,6.5626916885376,0.0,0.177370935678482,51.3207092285156,0.0,0.0,3.87579941749573,0.0,0.0,0.0785674229264259,1715.40173339844,0.0,39.8184700012207,0.0,2.85938143730164,1144.0,0.0,0.0,55.7024345397949,0.0,1.79836523532867,0.303412228822708,0.0,2.0,59.2339859008789,0.111111111938953,1.00670182704926,0.0,0.0,2019.287109375,74.6684112548828,0.0,0.80820620059967,0.625720381736755,6.0,0.0,0.617656052112579,2960.32543945312,5.52356195449829,0.0,3.11506390571594,0.0,2874.5966796875,0.0,0.0,0.0,0.0,2672.43530273438,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,37.0,2.0,0.0,0.0,0.0,0.0,,4.0,0.200000002980232,0.0,0.0,1.51967132091522,0.0,0.0,0.0,0.0,0.0,0.769944190979004,0.333333343267441,0.0,1.0,6.08969736099243,0.0,0.0,2.0,0.699753224849701,0.0,0.0,0.0,0.0,-0.46362242102623,0.0,17.5245800018311,0.0,0.349033504724503,0.0,3.34349370002747,2.0,0.0,10.5087261199951,4.78810119628906,2.0,-0.345245897769928,1.84699952602386,0.353553384542465,11.1720151901245,8.30449390411377,0.0,0.0,2.0,2.5528392791748,0.602027714252472,7.63191413879395,3.0,11.290379524231,0.101094111800194,0.0,0.0,3.0750207901001,0.0,6.86936473846436,2.0,0.0,0.0,0.0,0.0,0.0,4.81751537322998,0.0,0.0,0.0,19.3263893127441,3.10229182243347 -InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,5.55765581130981,78.0,0.797337174415588,1.0,0.0,3.49519896507263,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,0.0,1.0,0.0,0.0,12.2173748016357,0.0,0.0,289.089996337891,0.0,0.0,0.0161374304443598,1.41261446475983,7.5323600769043,0.0,0.0,0.0,0.0614824593067169,0.0,194.0,0.111803397536278,0.0,0.0,6.77298021316528,0.0,0.112873218953609,53.5998229980469,0.0,0.0,4.85276556015015,0.0,0.0,0.0,969.223388671875,0.0,36.3745613098145,0.0,2.19068694114685,434.0,0.0,0.0,51.1480140686035,0.0,1.51746463775635,0.0555555559694767,0.0,0.0,58.7547569274902,0.25,0.818833470344543,0.0,0.0,1097.64379882812,50.1561470031738,0.0,0.333333343267441,0.421062976121902,3.0,0.0,0.205950379371643,1481.35949707031,5.0,0.0,1.48600459098816,0.0,1418.34838867188,0.0,0.0,0.0,0.0,1054.77124023438,0.5,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,24.0,2.0,0.0,0.0,0.0,0.0,,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.737086653709412,0.0,2.0,0.0,2.82842707633972,0.0,0.0,0.0,0.587785661220551,1.0,0.0,0.0,0.0,-0.471382975578308,0.0,12.3449354171753,0.0,0.367950886487961,0.0,1.80055010318756,0.0,0.0,7.4148325920105,3.75468635559082,3.0,-0.305433213710785,2.60245728492737,0.176776692271233,6.88522672653198,4.28588771820068,3.0,0.0,0.0,2.49464178085327,0.284517794847488,5.65634155273438,0.0,5.41668701171875,0.127777829766273,0.0,0.0,2.58141398429871,0.0,3.40952301025391,1.0,0.0,0.0,0.0,0.0,0.0,2.6831591129303,0.0,0.0,0.0,14.0625,1.53990840911865 -InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,8.79084300994873,198.0,5.71649074554443,0.0,0.0,3.51734066009521,0.0,0.0,6.0,0.833333313465118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,33.2407188415527,0.0,6.59288120269775,0.0,11.3824100494385,0.0,0.0,0.0,19.0305862426758,0.0,0.0,2359.1201171875,0.0,0.0,0.0837651267647743,2.07464027404785,10.562237739563,0.0,0.0,0.0,0.275249153375626,0.0,616.0,0.096824586391449,6.0,0.0,9.58513164520264,0.0,0.663078248500824,49.4029502868652,2.0,0.0,7.38569402694702,0.0,0.0,0.0,3037.45874023438,0.058705773204565,42.6053047180176,0.200000002980232,6.01271295547485,2696.0,0.0,0.0,73.2652435302734,0.0,4.43105220794678,0.151780605316162,0.0,1.0,102.415489196777,0.650697648525238,2.89141702651978,0.0,0.0,3883.44995117188,127.433067321777,0.0,0.812641024589539,1.93312275409698,8.0,0.0,0.679380238056183,6366.54833984375,6.08746290206909,0.0,9.74951362609863,2.0,7939.1787109375,0.0,0.0,0.0,1.59069108963013,7994.6630859375,0.454545468091965,1.0,0.0,0.0,0.25,0.0,0.0,0.0,1.0,0.0,83.0,3.0,0.0,0.0,0.0,0.0,201.850006103516,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.798093438148499,1.0,1.0,8.0,6.67383241653442,0.0,0.0,1.0,0.962012469768524,0.0,0.0,0.844213604927063,0.0,-0.161313682794571,0.0,25.6518173217773,0.0,-0.00809720903635025,0.0,4.28878307342529,3.0,0.0,15.610725402832,10.8556604385376,1.0,-0.364670753479004,4.47846221923828,0.262891709804535,16.2487964630127,21.2103939056396,0.0,0.0,0.0,7.35136604309082,1.99774813652039,14.2458972930908,3.0,36.0773658752441,-0.260594606399536,0.0,0.0,10.6620197296143,0.254297226667404,13.4533796310425,2.0,0.0,0.0,0.0,0.0,0.0,10.9685115814209,0.0,0.0,0.0,27.0460186004639,7.58956289291382 -InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,13.2231407165527,118.0,2.19306755065918,0.0,7.0,8.71005916595459,0.25,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,4.64039134979248,0.0,2.07621812820435,0.0,0.0,0.0,1.43587291240692,0.0,15.1030654907227,0.0,0.0,1850.07995605469,0.0,0.0,0.020833333954215,0.420629739761353,8.70460224151611,0.0,0.0,0.0,0.0418704636394978,0.0,602.0,0.0,1.0,0.0,5.91627931594849,0.0,0.0478688888251781,31.3667907714844,0.0,0.0,3.82730865478516,0.0,0.0,0.0,1330.12426757812,0.0,29.5425109863281,0.0,2.55548405647278,1863.0,0.0,0.0,38.6448822021484,0.0,1.68630254268646,0.0555555559694767,0.0,0.0,42.0888671875,0.0625,1.02587997913361,0.0,0.0,1474.01574707031,47.7721710205078,0.0,3.54737591743469,0.63264262676239,7.0,0.0,0.142717450857162,1877.1064453125,5.70043992996216,0.0,1.35085594654083,7.0,2014.11572265625,0.0,0.0,0.0,0.0,1967.27160644531,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,2.0,0.0,0.0,0.0,0.0,94.5800018310547,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.672070503234863,13.2283449172974,1.0,1.0,12.7224225997925,0.0,0.0,2.0,0.386456578969955,0.0,0.0,0.0,0.0,-0.135092437267303,0.0,19.5267333984375,0.0,-0.0165358185768127,0.0,1.56771421432495,0.0,0.0,12.4002847671509,3.08633852005005,0.0,-0.00755815440788865,0.750617384910583,0.0,10.5030183792114,4.62620306015015,1.0,0.0,0.0,0.984640419483185,0.383276641368866,7.44542837142944,5.0,7.08583450317383,0.0452958308160305,0.0,0.0,1.17559278011322,0.0,5.94012260437012,2.0,0.0,0.0,0.0,0.0,0.0,4.70700168609619,0.0,0.0,0.0,24.0384616851807,3.42326045036316 -InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,6.55401659011841,66.0,0.353553384542465,1.0,3.0,7.875,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,13.4536924362183,0.0,0.0,1015.05999755859,0.0,0.0,0.0,4.52800750732422,10.2177677154541,0.0,0.0,0.0,0.0,0.0,176.0,0.947782635688782,0.0,0.0,12.2639818191528,0.0,0.0,40.5826110839844,1.0,0.0,8.61229228973389,0.0,0.0,0.0,1156.08557128906,0.0,36.3139381408691,0.0,8.20345878601074,412.0,0.0,0.0,52.6656303405762,0.0,5.30291700363159,0.0,0.0,0.0,36.389705657959,1.94994282722473,5.70128536224365,0.0,0.0,1234.228515625,41.1720733642578,0.0,3.59944701194763,1.64316761493683,0.0,0.0,0.0,1508.74377441406,4.90689039230347,0.0,0.0,0.0,1294.44665527344,0.0,0.0,0.0,2.29578280448914,1126.73022460938,0.5,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,16.0,5.0,0.0,0.0,0.0,0.0,110.959999084473,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.710717618465424,0.75,0.0,0.0,0.0,0.0,0.0,7.0,0.323013633489609,0.0,0.0,0.721124768257141,0.0,-0.255111306905746,0.0,11.9497470855713,0.0,0.203384175896645,0.0,2.48743677139282,0.0,0.0,6.8284273147583,2.18566012382507,0.0,-0.193389430642128,4.59107398986816,0.530330061912537,6.72487354278564,3.0909903049469,2.0,0.0,0.0,7.70150947570801,0.0,3.41421365737915,0.0,2.10485434532166,0.121190220117569,0.0,0.0,7.24458932876587,0.0,2.62760186195374,0.0,0.0,0.0,0.0,0.0,0.0,1.15533006191254,0.0,0.0,2.0,15.0,1.03033006191254 -InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.11535501480103,0.0,0.0,7.01000022888184,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.77446913719177,0.0,0.0,0.0,0.0,0.0,0.0,11.6959047317505,0.0,1.33209192752838,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.77306795120239,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6674565076828,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,0.0,0.0,-0.0784795805811882,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0 -InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,10.7142858505249,100.0,1.48136377334595,0.0,0.0,7.90842866897583,0.0,0.0,2.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32350397109985,0.0,0.0909090936183929,0.0,0.0,0.0,0.852802872657776,0.0,13.4924612045288,0.0,0.0,834.099975585938,0.0,0.0,0.0277777779847383,0.479077249765396,6.6298041343689,0.0,0.0,0.0,0.0248451996594667,0.0,420.0,0.0,0.0,0.0,4.30932474136353,0.0,0.0166666675359011,38.7933349609375,0.0,0.0,2.47907018661499,0.0,0.0,0.0,1360.98071289062,0.0,28.6616039276123,0.0,1.56766033172607,1189.0,0.0,0.0,41.601375579834,0.0,0.95037716627121,0.0833333358168602,0.0,0.0,38.6935348510742,0.0769230797886848,0.393195003271103,0.0,0.0,1492.92895507812,48.4480857849121,0.0,1.00394487380981,0.235042124986649,6.0,0.0,0.117851130664349,1883.67993164062,5.45943164825439,0.0,2.11601543426514,0.0,1902.40283203125,0.0,0.0,2.0,0.0,1855.13806152344,0.461538463830948,0.0,0.0,0.0,0.0,0.0909090936183929,0.0,0.0,0.0,0.0,28.0,2.0,0.0,0.0,0.0,0.0,185.960006713867,2.0,1.67667174339294,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.573003888130188,3.96540641784668,0.0,4.0,6.8165454864502,0.0,0.0,0.0,0.74254035949707,0.0,0.0,0.0,0.0,-0.68756365776062,0.0,16.5351696014404,0.0,0.554872155189514,0.0,1.48803389072418,0.0,0.0,10.4559278488159,2.47690725326538,0.0,-0.386142015457153,0.662158608436584,0.0,8.98460865020752,3.63153743743896,2.0,0.0,0.0,0.850423991680145,0.0833333358168602,6.480055809021,0.0,4.50553750991821,0.212169349193573,0.0,0.0,0.922981262207031,0.0,4.83826780319214,4.0,0.0,0.0,0.0,0.0,0.0,3.43329286575317,0.0,0.0,0.0,20.0454540252686,1.96771156787872 -InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,7.3125,58.0,0.380336970090866,0.0,0.0,5.48096895217896,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.16666667163372,0.0,0.0,0.0,0.70710676908493,0.0,9.33009624481201,0.0,0.0,494.070007324219,0.0,0.0,0.0,0.447005808353424,4.91400766372681,0.0,0.0,0.0,0.0,0.0,161.0,0.0,0.0,0.0,3.19255828857422,0.0,0.0706435441970825,23.5311241149902,0.0,0.0,1.8198299407959,0.0,0.0,0.0,718.696838378906,0.0,18.8864231109619,0.0,0.94701474905014,337.0,0.0,0.0,23.3808555603027,0.0,0.480935782194138,0.0,0.0,1.0,27.8798160552979,1.13008189201355,0.123080663383007,0.0,0.0,746.991577148438,22.164493560791,0.0,0.0,0.0519884414970875,0.0,0.0,0.0,879.05810546875,4.80735492706299,0.0,3.5361020565033,0.0,869.51220703125,0.0,0.0,0.0,0.0,706.517272949219,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,4.0,0.0,0.0,0.0,0.0,99.7900009155273,0.0,0.333333343267441,0.0,0.0,0.471404522657394,0.0,0.0,0.0,0.0,2.0,0.722450256347656,0.0,2.0,3.0,0.0,0.0,0.0,0.0,0.500825941562653,0.0,0.0,0.0,0.0,-0.35731640458107,0.0,11.13782787323,0.0,0.0755857601761818,0.0,0.981125235557556,0.0,0.0,6.52327442169189,2.22305798530579,0.0,0.117517948150635,0.739745199680328,0.0,5.36223173141479,2.19790649414062,1.0,0.0,0.0,0.80246776342392,0.288675129413605,4.04669427871704,1.0,2.36686515808105,-0.0335905402898788,0.0,0.0,0.786946952342987,0.0,2.08585000038147,0.0,0.0,0.0,0.0,0.0,0.0,1.21754932403564,0.0,0.0,1.0,14.0,0.722775995731354
\ No newline at end of file +SMILES,ATSc5,khs.dsssP,MDEO-11,MDEC-22,VP-0,MDEN-22,MDEC-33,MDEO-12,khs.sOH,SC-3,TopoPSA,khs.dO,geomShape,VP-3,fragC,VCH-7,ATSc1,VPC-4,VPC-5,ATSc2,VP-5,ATSm1,Kier2,VP-6,ATSc3,ATSm2,ATSm3,VC-3,ATSc4,Kier3 +InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,-0.0374845713376999,0.0,0.0,7.63563060760498,13.9321451187134,0.5,2.18224716186523,0.0,0.0,1.74481725692749,,0.0,0.802934885025024,4.8261604309082,1064.06994628906,0.297251284122467,0.422011852264404,2.23521614074707,3.84781551361084,-0.204527392983437,2.58812427520752,80.5380325317383,6.01171875,1.76239788532257,-0.0625816434621811,33.411247253418,53.8253860473633,1.4749641418457,0.0842152461409569,3.12244892120361 +InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0414571054279804,0.0,0.0,9.90748405456543,9.5512809753418,0.0,1.0,0.0,0.0,0.910683631896973,,0.0,0.74873548746109,3.68120312690735,1187.02001953125,0.167705103754997,0.197275653481483,1.33956229686737,1.57294845581055,-0.125174596905708,1.93499660491943,14.7199764251709,4.67999982833862,1.09885156154633,-0.022059790790081,15.9971113204956,20.6647415161133,0.697213590145111,0.0430801846086979,2.75 +InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.043412908911705,,0.0,8.69190216064453,13.7354831695557,0.0,1.53261888027191,0.0,,2.65470051765442,20.2299995422363,,0.726434886455536,4.25868463516235,520.059997558594,0.0907718539237976,0.276212781667709,3.2610764503479,4.27517080307007,-0.0928479954600334,1.83735752105713,59.3382377624512,6.01171875,1.0295535326004,-0.105688974261284,31.0907783508301,69.7966995239258,2.46805334091187,0.0800458118319511,3.27662110328674 +InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,0.371152877807617,0.0,0.381571412086487,9.83304405212402,17.9058933258057,2.06597971916199,7.11775493621826,1.68707680702209,3.0,1.81173121929169,163.119995117188,0.0,0.941666305065155,4.42312240600586,1986.10998535156,0.0902630686759949,0.998324871063232,1.17988204956055,1.52087438106537,-0.830695509910583,2.0487334728241,43.2145195007324,15.0089235305786,1.23961889743805,0.51707923412323,39.6578788757324,54.570484161377,0.73442941904068,-0.346795171499252,10.2083330154419 +InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.00565024605020881,0.0,0.25,3.96540641784668,12.8249940872192,0.0,4.4615421295166,0.0,0.0,2.13230037689209,62.6800003051758,2.0,0.933929324150085,6.16645097732544,478.079986572266,0.278502225875854,0.508817732334137,5.94472932815552,5.07513189315796,-0.194331899285316,2.69017839431763,56.8876953125,5.17479181289673,1.70590054988861,-0.0395347066223621,31.5867538452148,73.2724914550781,2.80946946144104,-0.0138863427564502,2.65927982330322 +InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.302039384841919,0.0,0.0,0.16666667163372,8.51988410949707,4.0612621307373,1.5,0.0,0.0,0.696923434734344,,0.0,0.867762565612793,1.61436033248901,573.059997558594,0.0365953594446182,0.364419013261795,0.36317178606987,0.55086213350296,-0.3445865213871,0.649015843868256,22.5126934051514,5.671875,0.399184584617615,0.368721663951874,16.6135902404785,23.7368316650391,0.275466829538345,-0.405190736055374,3.70370364189148 +InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,-0.0449024625122547,0.0,0.5,2.33481526374817,7.97065448760986,0.0,2.18224716186523,0.666666686534882,1.0,1.09929239749908,46.5299987792969,1.0,0.803885221481323,1.77554035186768,205.050003051758,0.0643754005432129,0.430065751075745,0.649613857269287,0.807590544223785,-0.167006641626358,0.64647251367569,30.7489147186279,5.02422142028809,0.354987353086472,-0.18852624297142,18.2318420410156,27.2418785095215,0.476120948791504,0.202839002013206,3.70370364189148 +InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,0.0597031563520432,0.0,0.814325273036957,3.81499123573303,13.2194185256958,0.0,8.50727558135986,0.516459047794342,0.0,3.76160454750061,,3.0,0.666986346244812,4.6666431427002,1212.08996582031,0.322794586420059,0.678459644317627,2.23980665206909,2.90940475463867,-0.226721212267876,2.25339484214783,38.0917510986328,6.62224864959717,1.35009622573853,-0.0147260650992393,37.5815582275391,51.6867256164551,1.40758347511292,-0.0769924074411392,4.06559991836548 +InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,0.101698078215122,0.0,1.44224953651428,5.49318552017212,14.921350479126,0.0,7.14635419845581,0.0,0.0,3.33446025848389,71.5199966430664,4.0,0.657755076885223,4.25312232971191,925.119995117188,0.0917475074529648,0.557290196418762,1.81182384490967,2.28189277648926,-0.233581453561783,1.95818734169006,45.8987693786621,9.87128162384033,1.12224113941193,0.0411930680274963,36.3236694335938,58.5253219604492,0.895420014858246,-0.0091674504801631,5.79561042785645 +InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,-0.000763180374633521,0.0,0.0,6.67872285842896,6.87234973907471,0.0,0.333333343267441,0.0,0.0,0.40824830532074,9.22999954223633,0.0,0.852358758449554,1.47491872310638,419.010009765625,0.027377737686038,0.151841133832932,0.313275456428528,0.347867757081985,-0.0862094461917877,0.535497665405273,11.7744693756104,4.79289960861206,0.243633925914764,0.00200196006335318,11.6641836166382,13.6641836166382,0.164266422390938,0.0071904007345438,2.84444451332092 +InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,-0.322182655334473,0.0,0.200000002980232,16.3074645996094,18.1681632995605,0.0,5.00828838348389,1.26491105556488,0.0,1.15181839466095,52.5999984741211,2.0,0.94630342721939,5.35370397567749,3600.0400390625,0.0277777779847383,0.544975399971008,1.36898148059845,1.51242673397064,-0.3643958568573,2.07339024543762,31.0978755950928,15.7889270782471,1.06930863857269,0.196051120758057,29.9925518035889,37.5414886474609,0.635919213294983,-0.035453774034977,10.053539276123 +InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,-0.257325053215027,0.0,0.0,5.82961845397949,14.5674390792847,0.0,6.45510816574097,0.0,0.0,2.49331903457642,,0.0,0.734151124954224,5.16219615936279,1015.08001708984,0.4352146089077,0.698850095272064,2.60053944587708,4.22801399230957,-0.356642156839371,2.63785648345947,79.9714202880859,7.92000007629395,1.59174394607544,0.0519969090819359,34.6786918640137,58.1767959594727,1.16459262371063,0.0612847097218037,4.15879011154175 +InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,0.0,0.5,0.0,5.37345790863037,0.0,0.0,0.0,2.0,1.65470051765442,40.4599990844727,0.0,0.691291034221649,0.878310084342957,39.0499992370605,0.0,0.341715097427368,1.19230616092682,0.376418590545654,-0.120417557656765,0.0,31.687198638916,1.85185182094574,0.0,-0.170003339648247,12.5193958282471,39.4321250915527,1.90012776851654,0.119563356041908,2.66666674613953 +InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,0.774102389812469,0.0,0.94494080543518,5.75777912139893,15.3539524078369,3.63872194290161,4.09288930892944,1.04004192352295,1.0,2.3205931186676,,2.0,0.901038706302643,4.01658630371094,1559.11999511719,0.07408207654953,0.883558392524719,1.30600559711456,1.75068759918213,-0.67130446434021,1.7058641910553,45.5127906799316,10.518627166748,0.910924196243286,0.523445844650269,41.0039138793945,52.375301361084,0.78316992521286,-0.682976067066193,6.84297513961792 +InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,-0.114233329892159,0.0,0.0,21.8486289978027,13.696403503418,0.0,1.28489828109741,0.0,0.0,1.22850155830383,,1.0,0.789559662342072,4.38994264602661,1752.05004882812,0.0958543494343758,0.433755367994308,1.15266513824463,1.40609633922577,-0.216624513268471,2.08001637458801,27.3564777374268,9.62975788116455,1.14152884483337,-0.0241902191191912,28.2433586120605,37.5172233581543,0.546148478984833,0.0597036592662334,5.7619047164917 +InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,-0.044901080429554,1.0,0.5,4.34811925888062,11.7784557342529,0.0,0.333333343267441,0.825481832027435,0.0,1.63090085983276,103.730003356934,2.0,0.88973879814148,4.27851963043213,718.080017089844,0.0237628296017647,0.454891264438629,1.58301293849945,2.44412589073181,-0.347947120666504,1.36853063106537,34.0105018615723,7.55555534362793,0.787162601947784,0.308358460664749,33.4600944519043,41.8285140991211,1.09271574020386,-0.193633466959,5.26748991012573 +InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,0.0371392406523228,0.0,0.0,0.200000002980232,15.0352993011475,0.0,13.4611682891846,0.5,0.0,4.02894496917725,26.2999992370605,1.0,0.741801738739014,4.86746454238892,1062.09997558594,0.567346453666687,0.867011725902557,2.95671677589417,2.85223865509033,-0.373398035764694,1.76588320732117,46.7760009765625,8.02469158172607,0.955172955989838,0.00934505928307772,35.0205078125,58.5799865722656,1.83852887153625,-0.103439927101135,4.6094183921814 +InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,0.262444376945496,0.0,0.94494080543518,3.41702961921692,10.5196094512939,0.0,11.302638053894,0.0,1.0,1.73618686199188,,2.0,0.623101592063904,4.06366586685181,883.049987792969,0.190698266029358,0.480063945055008,1.73547291755676,2.52521157264709,-0.136390775442123,2.40812182426453,23.1854400634766,5.080078125,1.54974961280823,-0.0201221220195293,23.0766162872314,36.0973320007324,0.780680179595947,-0.324326545000076,2.27555561065674 +InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,-0.185609415173531,0.0,0.650697648525238,2.38110160827637,10.9675388336182,1.14471423625946,5.9572377204895,0.0,1.0,1.95773088932037,,2.0,0.845071732997894,3.45281791687012,883.059997558594,0.128915131092072,0.539413750171661,2.35481786727905,2.13377785682678,-0.28415858745575,1.07149112224579,22.4033718109131,5.78000020980835,0.590678095817566,0.011766810901463,21.99338722229,34.1798667907715,1.04977834224701,0.0456334538757801,2.88000011444092 +InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.00887194089591503,0.0,0.0,2.57512259483337,7.87578678131104,1.0,3.53277564048767,0.0,0.0,0.816229462623596,,0.0,0.855962336063385,3.16962599754333,420.040008544922,0.33001434803009,0.145797193050385,1.27638912200928,2.11804819107056,-0.120427832007408,1.63940167427063,20.2077178955078,3.0,0.989389538764954,0.0696611776947975,19.5304851531982,30.9512157440186,0.564040184020996,-0.0235239528119564,1.171875 +InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0346191860735416,0.0,0.0,0.0,4.72474479675293,0.0,0.0,1.0,0.0,0.288675129413605,59.0,1.0,,1.0,114.040000915527,0.0,0.465965896844864,0.20412415266037,0.102062076330185,-0.445845037698746,0.0,13.9738206863403,3.20000004768372,0.0,0.371464520692825,12.9699382781982,10.481086730957,0.102062076330185,-0.193221598863602,3.0 +InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,0.0194542463868856,0.0,0.333333343267441,9.9319200515747,12.8574056625366,0.0,2.78208088874817,0.81649661064148,1.0,1.66637456417084,46.5299987792969,1.0,0.655399203300476,3.59878826141357,876.049987792969,0.0907718539237976,0.428665369749069,1.5047060251236,1.81020605564117,-0.195726826786995,1.59427058696747,38.7489128112793,7.51300716400146,0.945567429065704,-0.0870365798473358,27.2318420410156,41.5739707946777,0.816502928733826,0.123690098524094,3.85484838485718 +InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,-4.63296273665037e-05,,0.0,12.4071960449219,7.14336585998535,0.0,2.38110160827637,0.0,,0.538451671600342,20.2299995422363,,0.728019118309021,1.9888436794281,420.010009765625,0.0423489958047867,0.0548681356012821,0.491756230592728,0.650328814983368,-0.0177934914827347,0.861140131950378,13.7744693756104,4.48148155212402,0.345625728368759,-0.00858548190444708,14.3320922851562,18.6641845703125,0.220051839947701,-0.00100874260533601,2.26843094825745 +InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,-0.0173166077584028,0.0,0.0,0.5,8.95737648010254,0.0,4.38093566894531,0.5,1.0,1.156653881073,41.8199996948242,0.0,0.837504863739014,2.30096840858459,659.030029296875,0.0710051730275154,0.2834792137146,1.13498711585999,1.19711399078369,-0.261209905147552,0.64602142572403,15.9089260101318,5.18559551239014,0.362743228673935,0.193345576524734,15.3286466598511,21.5455856323242,0.522541344165802,-0.0716546773910522,3.27272725105286 +InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,0.048837698996067,0.0,0.0,0.0,10.4608125686646,1.10520946979523,1.19055080413818,0.0,1.0,2.10518193244934,,0.0,0.764812529087067,3.26831603050232,814.059997558594,0.146628126502037,0.280997186899185,2.49291849136353,2.29290461540222,-0.249642416834831,1.0059118270874,23.3421745300293,4.88842964172363,0.732898950576782,0.231188908219337,20.1949462890625,32.3356399536133,1.66592991352081,-0.175473555922508,3.22560000419617 +InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,-0.0316442996263504,0.0,0.0,0.5,10.1821212768555,0.0,4.38093566894531,0.5,1.0,1.10028660297394,67.120002746582,0.0,0.779199957847595,3.09059166908264,690.039978027344,0.0756873562932014,0.299844205379486,1.44158387184143,2.15218544006348,-0.271539956331253,0.854770064353943,23.036678314209,5.91499996185303,0.55296003818512,0.20555567741394,19.6682167053223,25.8851547241211,0.550634443759918,-0.0877036303281784,3.5 +InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,-0.155965179204941,0.0,0.200000002980232,3.43386721611023,17.1222381591797,0.0,7.90559387207031,0.31622776389122,1.0,3.15124535560608,62.1300010681152,1.0,0.804100275039673,4.23605346679688,2434.05004882812,0.106045968830585,0.423524558544159,2.16961765289307,2.81161236763,-0.223879605531693,1.63872146606445,30.0433826446533,9.66686534881592,0.856932818889618,-0.0263460818678141,30.1869125366211,44.7647819519043,1.98922491073608,0.110904671251774,5.9903998374939 +InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,-0.0197017807513475,0.0,0.0,1.65096366405487,4.83396482467651,0.0,1.65096366405487,0.0,1.0,0.760079681873322,72.2699966430664,0.0,0.669731736183167,1.05158722400665,217.029998779297,0.0385360643267632,0.09298737347126,0.342518478631973,0.306271016597748,-0.0189520716667175,0.32458508014679,10.4944448471069,2.72222232818604,0.0909610167145729,-0.0267242919653654,9.66446208953857,13.3289251327515,0.244108095765114,-0.000209629492019303,1.70414197444916 +InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,-0.071491114795208,0.0,0.0,4.35397911071777,12.6985683441162,0.5,2.10257887840271,0.333333343267441,0.0,2.32824087142944,,1.0,0.704979479312897,3.24919033050537,1301.06005859375,0.072150856256485,0.467361837625504,1.63339912891388,1.64580571651459,-0.246836364269257,1.24813079833984,30.3416557312012,6.84000015258789,0.681388914585114,-0.0536391399800777,25.1389274597168,37.5021171569824,1.70994091033936,0.114303968846798,4.4963264465332 +InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,-0.0978613793849945,0.0,0.0,5.15518665313721,11.1354570388794,0.0,4.11402320861816,0.0,0.0,2.36467933654785,,1.0,0.701494872570038,3.95567321777344,558.070007324219,0.240140870213509,0.554324805736542,1.81168293952942,2.30941414833069,-0.29144275188446,1.58332753181458,40.0660972595215,5.78000020980835,0.923632979393005,0.0519745349884033,26.4794769287109,43.6569976806641,0.779419720172882,-0.0421551801264286,3.19113564491272 +InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,0.182552009820938,0.0,0.94494080543518,3.30192732810974,8.37303352355957,0.0,0.793700516223907,0.94494080543518,1.0,1.77216470241547,110.360000610352,2.0,0.652840852737427,2.2693989276886,415.070007324219,0.0401238948106766,0.446834176778793,0.914551973342896,0.938388526439667,-0.346990346908569,0.836329340934753,24.9456043243408,5.36507940292358,0.424434900283813,0.282069772481918,25.2246952056885,30.9348983764648,0.576769828796387,-0.266479015350342,3.81096410751343 +InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,-0.0562202110886574,0.0,0.25,6.87475109100342,15.4774780273438,0.333333343267441,10.8713521957397,0.0,1.0,1.92723095417023,26.0200004577637,1.0,0.845540285110474,4.88291597366333,1031.08996582031,0.147059231996536,0.530870735645294,2.01674127578735,2.89702010154724,-0.231393575668335,2.33010578155518,52.1271514892578,9.0,1.30397474765778,0.0137826073914766,35.8764953613281,55.3923835754395,0.99232703447342,-0.0387717559933662,4.54321002960205 +InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0637135580182076,0.0,0.0,1.65096366405487,4.57369136810303,0.333333343267441,1.0,0.0,1.0,0.5,,0.0,0.8118656873703,0.805794417858124,124.040000915527,0.00962250493466854,0.282010853290558,0.184552550315857,0.146361693739891,-0.122748136520386,0.224254429340363,10.8544330596924,3.23966932296753,0.055412694811821,-0.139307796955109,10.1630182266235,12.8826694488525,0.120451420545578,0.0910447984933853,2.0 +InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.160854041576385,1.0,0.16666667163372,0.0,8.77592658996582,0.0,0.5,1.85314404964447,1.0,1.50412690639496,87.1600036621094,1.0,0.694303095340729,1.61650276184082,547.070007324219,0.0,0.707244455814362,0.567122519016266,0.595967471599579,-0.682332277297974,0.351152956485748,23.8827476501465,6.47750854492188,0.093300461769104,0.625794887542725,24.4017448425293,28.0992603302002,0.358251690864563,-0.375981628894806,5.48096895217896 +InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,0.0,0.5,0.0,3.56256866455078,0.0,1.0,0.0,1.0,0.666666686534882,37.2999992370605,1.0,0.620574593544006,0.36509120464325,91.0199966430664,0.0,0.19309838116169,0.229144126176834,0.0,-0.112960740923882,0.0,7.54893827438354,2.22222232818604,0.0,0.0317592620849609,5.66418409347534,7.43865299224854,0.222420245409012,-0.015347714535892,3.0 +InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,0.042696014046669,0.0,0.25,16.7580299377441,15.1631107330322,0.0,3.57736825942993,0.934275984764099,0.0,1.98792779445648,67.870002746582,2.0,0.794776737689972,4.48398685455322,1645.06005859375,0.142841443419456,0.590445935726166,1.6135162115097,2.05933499336243,-0.346078157424927,1.88280165195465,31.8178520202637,9.42768573760986,0.90139901638031,0.0550541058182716,33.8510971069336,50.0887145996094,0.82171767950058,-0.00748017523437738,4.85492658615112 +InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,-0.683186411857605,0.0,1.19526600837708,4.53731298446655,16.8212966918945,0.0,9.6194190979004,2.51648926734924,0.0,3.42946171760559,95.9700012207031,4.0,0.587892174720764,4.08555507659912,1279.11999511719,0.0817336365580559,1.03656268119812,1.52536106109619,1.61464357376099,-0.5497105717659,1.63108313083649,49.0001564025879,11.9234399795532,0.844091057777405,0.0704896375536919,39.6269454956055,63.1279373168945,0.889720618724823,0.194837480783463,7.77520656585693 +InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,-0.477301210165024,1.0,0.200000002980232,0.685006737709045,13.9392910003662,0.0,1.65096366405487,1.92224907875061,0.0,1.61782073974609,138.259994506836,2.0,0.722443997859955,7.77814102172852,1027.08996582031,0.0,0.866661727428436,4.71259880065918,5.73584890365601,-0.566419005393982,3.24008440971375,41.552734375,9.83364868164062,1.84157657623291,0.359758257865906,38.9669189453125,51.7453994750977,2.54792833328247,-0.214574784040451,7.37279987335205 +InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,0.309784680604935,0.0,0.474957138299942,7.47904920578003,19.422830581665,0.0,8.31306457519531,2.31107211112976,0.0,4.07515811920166,,3.0,,5.64628505706787,1876.14001464844,0.289937257766724,1.50276494026184,2.29267644882202,3.31564044952393,-1.14837682247162,2.83736801147461,54.7201347351074,11.6230964660645,1.75611245632172,0.592566967010498,47.707202911377,78.8950500488281,1.20629966259003,-0.322976619005203,6.11248207092285 +InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,0.325235694646835,0.0,1.42381393909454,3.96540641784668,15.4010343551636,1.98270320892334,5.50270652770996,1.35477125644684,1.0,2.62773132324219,149.059997558594,3.0,0.696690320968628,4.00885057449341,1323.11999511719,0.0587199702858925,0.9834765791893,1.61584210395813,2.03703379631042,-0.835586965084076,1.67014670372009,39.5745086669922,10.15625,0.798663198947906,0.859729170799255,40.5504531860352,53.8659400939941,0.876264572143555,-0.780903875827789,5.9903998374939 +InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,-0.018947271630168,0.0,0.0,6.40992593765259,9.16056346893311,0.0,1.5,0.0,0.0,0.846813380718231,20.3099994659424,1.0,0.769048452377319,2.16240191459656,602.030029296875,0.0143443830311298,0.251544624567032,0.842932224273682,1.24959719181061,-0.114660739898682,0.900659799575806,22.8472099304199,5.77777767181396,0.289362192153931,-0.0649284422397614,16.7823848724365,21.6682224273682,0.461833924055099,0.0821291282773018,3.27272725105286 +InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,-0.0542883723974228,0.0,0.5,2.33481526374817,7.83676099777222,0.0,2.18224716186523,0.666666686534882,1.0,1.09929239749908,46.5299987792969,1.0,0.791705548763275,1.7232232093811,328.040008544922,0.0611544251441956,0.397545427083969,0.613013684749603,0.746724545955658,-0.165969803929329,0.62962019443512,23.0361614227295,5.02422142028809,0.338086396455765,-0.149943381547928,16.2801055908203,23.3384037017822,0.4567950963974,0.153265193104744,3.70370364189148 +InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,-0.0880926698446274,0.0,0.721124768257141,1.31037068367004,6.59691476821899,0.0,0.5,0.0,1.0,0.84120112657547,83.870002746582,2.0,0.833278834819794,1.54469537734985,493.059997558594,0.0674257501959801,0.329452127218246,0.610594511032104,0.77232825756073,-0.152269244194031,0.458048462867737,15.4033708572388,4.296875,0.147138029336929,-0.0802217423915863,14.4361352920532,19.4878330230713,0.274059772491455,0.165720090270042,2.25 +InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.000875008758157492,,0.0,13.9952611923218,7.27350282669067,0.0,0.5,0.0,,0.40824830532074,12.0299997329712,,0.838659644126892,1.83625328540802,469.010009765625,0.0320750139653683,0.0349450334906578,0.27578341960907,0.359116762876511,-0.0157572962343693,0.78468644618988,13.3599882125854,5.02422142028809,0.286372244358063,-0.00495727034285665,14.3323707580566,17.6647415161133,0.16666667163372,0.00224458891898394,3.0 +InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,0.0988806784152985,0.0,0.0,6.34884834289551,12.0025844573975,0.5,2.06597971916199,0.16666667163372,1.0,2.93835973739624,,0.0,0.705787122249603,3.36422657966614,982.070007324219,0.0348516218364239,0.653690218925476,1.84633195400238,2.38298010826111,-0.525439500808716,1.30102252960205,28.7750473022461,7.2664361000061,0.637437582015991,0.308598518371582,26.4063720703125,44.1802024841309,0.895032346248627,-0.154609903693199,4.5211181640625 +InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,-0.626372039318085,0.0,1.19526600837708,4.66856145858765,16.8212966918945,0.0,9.3962516784668,2.51648926734924,0.0,3.42946171760559,95.9700012207031,4.0,0.55581122636795,4.06935214996338,1279.11999511719,0.0817336365580559,1.03641247749329,1.51725947856903,1.67334222793579,-0.550332844257355,1.62229692935944,49.0001564025879,11.9234399795532,0.777594983577728,0.0694577023386955,39.6269454956055,63.1279373168945,0.889720618724823,0.209552764892578,7.77520656585693 +InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,0.0726971924304962,0.0,0.16666667163372,6.41050004959106,12.944260597229,0.0,3.83851957321167,0.0,1.0,1.22447776794434,52.9000015258789,1.0,0.759106457233429,3.31982350349426,1301.05004882812,0.0447789765894413,0.409995883703232,1.15082085132599,1.68115019798279,-0.245332449674606,1.53277182579041,29.98166847229,9.1065092086792,0.855477392673492,0.0765572935342789,23.4468479156494,30.7475833892822,0.503632485866547,-0.0837278589606285,5.05785131454468 +InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,0.00228667072951794,0.0,0.0,8.41708183288574,15.2253408432007,0.0,2.26617860794067,0.0,0.0,2.78463673591614,,0.0,0.743933439254761,4.46923065185547,2674.02001953125,0.11590538173914,0.264223396778107,2.30519413948059,3.06555581092834,-0.130347147583961,2.00089740753174,23.1344566345215,7.71349859237671,1.47243213653564,-0.121629260480404,24.1627388000488,34.8269233703613,2.23130679130554,0.126548826694489,5.86419773101807 +InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.174907580018044,0.0,0.0,0.142857149243355,10.3901281356812,4.0612621307373,1.5,0.0,0.0,1.90403020381927,84.2699966430664,0.0,0.893857419490814,2.19350671768188,849.070007324219,0.0433563962578773,0.453916877508163,0.906518399715424,1.14153695106506,-0.367327481508255,0.838843941688538,25.8726825714111,6.07438039779663,0.592630088329315,0.345910608768463,19.7797756195068,30.235387802124,1.04173386096954,-0.34142929315567,4.81663513183594 +InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-0.0558276250958443,1.0,0.0,2.70865225791931,12.3679056167603,0.0,0.0,0.0,0.0,0.926776707172394,110.959999084473,0.0,0.867984473705292,7.97686815261841,842.059997558594,0.0,0.323851048946381,3.29203581809998,4.97582483291626,-0.247291162610054,4.66457080841064,39.5826110839844,8.31999969482422,3.33097386360168,0.179173097014427,35.3139381408691,42.5378799438477,2.19089031219482,-0.112907931208611,7.03999996185303 +InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,-0.0961226150393486,0.0,0.200000002980232,6.37440586090088,16.5122680664062,0.0,5.44454526901245,0.0,0.0,3.02683663368225,49.4099998474121,2.0,0.85377824306488,4.18027067184448,2375.0400390625,0.0936713963747025,0.322954326868057,2.01114583015442,2.46924066543579,-0.165367648005486,1.67344260215759,28.268913269043,9.46745586395264,0.956637501716614,-0.0327445641160011,28.5227279663086,42.1005973815918,1.94124782085419,0.110887348651886,6.26086950302124 +InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0559629127383232,0.0,0.125,7.10457706451416,12.2241535186768,0.16666667163372,3.73671245574951,1.07456994056702,2.0,1.47839784622192,83.6399993896484,0.0,0.561480224132538,2.66047382354736,1059.06005859375,0.0639632046222687,0.545628249645233,0.624083042144775,0.76693993806839,-0.497649103403091,1.01166152954102,25.8178520202637,9.33333301544189,0.466844409704208,0.366854697465897,25.6572933197021,35.0917282104492,0.465428918600082,-0.153221637010574,6.57439422607422 +InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,-0.0558077432215214,0.0,1.18558597564697,15.9496774673462,14.8610677719116,0.0,4.32963848114014,2.21305155754089,3.0,1.08861255645752,,1.0,0.650904417037964,4.4690318107605,2812.06005859375,0.0768247172236443,0.743053436279297,0.792209148406982,0.89466255903244,-0.245461076498032,1.71282732486725,28.6468143463135,13.2366228103638,0.997945070266724,-0.271552234888077,26.6567363739014,33.7595710754395,0.434377789497375,0.193350970745087,9.33333301544189 +InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,0.347196072340012,1.0,0.0,0.814325273036957,13.6243352890015,0.5,1.5,0.0,0.0,1.75290930271149,,0.0,0.89745569229126,4.94086647033691,1179.07995605469,0.0267812851816416,0.630293905735016,2.28161263465881,2.32910418510437,-0.594588577747345,1.20343482494354,34.1815376281738,7.69526624679565,0.83614456653595,0.608582198619843,34.3502769470215,43.5255737304688,1.25119972229004,-0.537240862846375,4.79500532150269 +InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,0.157876223325729,0.0,0.0,10.1172294616699,13.4061155319214,0.0,5.47991371154785,0.825481832027435,0.0,1.07690334320068,57.1199989318848,1.0,0.866226971149445,3.31057119369507,1343.05004882812,0.072648748755455,0.578891754150391,1.01732325553894,1.24769401550293,-0.294385731220245,1.35917091369629,26.4578647613525,10.0957336425781,0.665517926216125,-0.0486200042068958,26.7122039794922,34.2655754089355,0.475062340497971,0.0168191213160753,5.5 +InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,0.481390625238419,1.0,0.0,0.766309440135956,12.5853700637817,0.5,1.5,0.0,0.0,1.5391491651535,,0.0,0.843222796916962,4.40957260131836,919.080017089844,0.0219913199543953,0.703675091266632,1.9523332118988,1.91710007190704,-0.591143727302551,1.13548028469086,33.596019744873,7.55555534362793,0.719065248966217,0.528901278972626,33.5159034729004,41.8570594787598,1.08899080753326,-0.573728740215302,4.89795923233032 +InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.0970382541418076,0.0,0.0,3.38654565811157,8.7854232788086,0.0,0.0,0.5,1.0,0.696923434734344,45.060001373291,0.0,0.698651790618896,1.44579076766968,868.039978027344,0.0,0.393509566783905,0.281341820955276,0.219351127743721,-0.335675239562988,0.400243699550629,15.2689142227173,8.59171581268311,0.178874224424362,0.228386446833611,13.8272018432617,15.5458631515503,0.357052594423294,-0.133871123194695,9.91735553741455 +InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,-0.107257477939129,0.0,0.890898704528809,6.00548505783081,9.12686347961426,0.0,1.65096366405487,0.868474066257477,2.0,0.833333313465118,95.8600006103516,2.0,0.902887105941772,1.95212042331696,689.070007324219,0.0326073467731476,0.452524721622467,0.482632219791412,0.582626938819885,-0.139201119542122,0.820564091205597,21.592321395874,8.16326522827148,0.435204148292542,-0.201133251190186,19.9338550567627,24.9300384521484,0.242897748947144,0.185668662190437,5.01760005950928 +InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,-0.000906560278963298,0.0,0.0,3.96540641784668,6.95313692092896,0.0,1.88988161087036,0.0,0.0,0.622008442878723,79.9300003051758,0.0,0.888860642910004,2.80100440979004,234.029998779297,0.27322855591774,0.0788777470588684,1.08230459690094,1.64560723304749,-0.0670983344316483,1.49891066551208,22.6154937744141,2.55999994277954,0.654291927814484,0.0322421565651894,16.3417263031006,29.0266227722168,0.723287105560303,-0.00359984207898378,1.24099719524384 +InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,-0.13114607334137,0.0,0.0,0.333333343267441,13.964129447937,0.0,3.30192732810974,1.0,0.0,2.68506097793579,,1.0,0.686444163322449,8.65906715393066,387.100006103516,2.00970911979675,0.576154470443726,9.08245372772217,15.621696472168,-0.269755870103836,4.55907297134399,73.7276840209961,3.79985380172729,3.02201986312866,0.220078513026237,41.0438079833984,78.3642349243164,2.58697009086609,-0.249364987015724,1.27999997138977 +InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,-0.171052351593971,0.0,1.42381393909454,4.62235593795776,15.5755205154419,2.38110160827637,6.65250492095947,1.40261256694794,1.0,2.81438660621643,144.960006713867,3.0,0.676092743873596,4.45881652832031,1548.10998535156,0.09514681994915,0.937405407428741,1.5876008272171,2.12308406829834,-0.605405449867249,1.62744808197021,40.2145195007324,9.87128162384033,0.92382663488388,0.329416751861572,42.0518951416016,54.3676795959473,1.03127980232239,-0.195908635854721,6.25 +InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.368841022253036,1.0,0.0,1.69931519031525,16.3997764587402,0.333333343267441,4.08755731582642,0.689297556877136,0.0,2.07172155380249,,1.0,0.786815822124481,6.5478982925415,2257.10009765625,0.192579939961433,0.847825825214386,2.61995220184326,4.07311487197876,-0.593276083469391,2.78211879730225,40.7304763793945,9.08734703063965,1.99843728542328,0.409922629594803,41.3741683959961,54.9052658081055,1.51140880584717,-0.496214866638184,5.25 +InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,-0.0251282285898924,0.0,0.0,0.0,8.55198383331299,0.333333343267441,0.0,0.5,1.0,1.49578189849854,79.4800033569336,0.0,0.882331848144531,2.37295699119568,493.049987792969,0.0,0.290997445583344,1.82388865947723,1.03849744796753,-0.213393092155457,0.196669667959213,20.3966674804688,5.61224508285522,0.120067939162254,0.0626395270228386,16.0557765960693,21.5552196502686,1.64897918701172,0.0446662381291389,6.25 +InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,0.0617328770458698,0.0,0.25,0.0,11.1535177230835,1.0,2.38110160827637,0.0,1.0,2.45199537277222,,1.0,0.971484005451202,3.87813925743103,953.070007324219,0.249434188008308,0.409628808498383,2.73846316337585,2.89687371253967,-0.317817628383636,1.46216881275177,26.1166439056396,4.59183692932129,0.949123322963715,0.284503877162933,23.6932239532471,39.5535697937012,1.85454320907593,-0.255518347024918,2.55999994277954 +InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,0.0,1.5,0.0,2.78045749664307,0.0,0.0,0.0,0.0,0.577350258827209,57.2000007629395,2.0,,0.0,3.03999996185303,0.0,0.193335801362991,0.0,0.0,-0.145001843571663,0.0,49.5814971923828,1.33333337306976,0.0,0.0483339503407478,26.5859260559082,5.32340717315674,0.0,0.0, +InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,0.0696978643536568,0.0,1.44224953651428,0.814325273036957,12.9665775299072,0.0,4.64039134979248,0.0,0.0,2.87395310401917,80.3099975585938,4.0,0.797964692115784,3.35925102233887,1344.06994628906,0.0394672341644764,0.174059242010117,2.04905915260315,2.01285099983215,-0.00600162800401449,1.37451136112213,25.1778411865234,7.51300716400146,0.86203408241272,-0.068744421005249,23.878604888916,35.206787109375,1.80359256267548,-0.0349917598068714,5.0 +InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.273106426000595,1.0,0.0,0.0,12.3805389404297,0.0,0.5,0.57235711812973,0.0,1.53326976299286,,1.0,0.76536762714386,8.24663734436035,601.099975585938,0.159559890627861,0.716129004955292,4.84628915786743,4.73431158065796,-0.558658480644226,2.86309313774109,43.8515243530273,6.07438039779663,2.40738558769226,0.404795527458191,40.168758392334,56.9230194091797,2.52608823776245,-0.377963572740555,3.76923084259033 +InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.0848810449242592,0.0,0.0,1.65096366405487,6.6258978843689,0.0,1.65096366405487,0.0,0.0,0.606493055820465,44.4799995422363,0.0,0.781935453414917,1.44064462184906,374.029998779297,0.0335307456552982,0.322332561016083,0.428021252155304,0.453245371580124,-0.169906988739967,0.483134061098099,12.9089260101318,4.13265323638916,0.205387279391289,-0.0237864553928375,12.494553565979,15.660737991333,0.210300281643867,-0.00238554505631328,2.21453285217285 +InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0475455746054649,0.0,0.908560276031494,0.5,3.33320450782776,0.0,0.0,0.0,3.0,0.288675129413605,60.689998626709,0.0,0.770256698131561,0.421498209238052,139.029998779297,0.0,0.285273432731628,0.115470051765442,0.0258198883384466,-0.0475455746054649,0.0,8.32340717315674,3.20000004768372,0.0,-0.142636716365814,5.99627590179443,6.32836771011353,0.129099443554878,0.0,3.0 +InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,-1.72765703609912e-05,0.0,0.0,12.5845041275024,7.83004570007324,0.0,1.65096366405487,0.0,0.0,0.622008442878723,0.0,0.0,0.727210640907288,2.166836977005,373.010009765625,0.0614234358072281,0.0253396593034267,0.582054376602173,0.747986555099487,-0.00823045987635851,0.984832167625427,20.7127532958984,4.48148155212402,0.444089740514755,-0.00412112940102816,15.9517374038696,21.9034748077393,0.355648905038834,-0.000300812884233892,2.47933888435364 +InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.0392120629549026,0.0,0.0,0.5,7.25813055038452,0.0,0.0,0.0,0.0,0.760079681873322,,0.0,0.490951001644135,2.96736240386963,289.040008544922,0.197474494576454,0.190474957227707,1.64162218570709,1.45725953578949,-0.196756392717361,1.30242133140564,21.9754829406738,2.72222232818604,0.48155152797699,0.204911604523659,15.0064668655396,24.8281326293945,0.717130899429321,-0.139732643961906,1.70414197444916 +InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,-0.163972795009613,0.0,0.0,17.0665702819824,18.1510906219482,0.0,10.4581613540649,0.650697648525238,0.0,2.20076751708984,68.5500030517578,1.0,0.870295226573944,4.87599515914917,2308.07006835938,0.0678500458598137,0.85607236623764,1.62817847728729,2.15611481666565,-0.534995079040527,2.0341055393219,39.4619522094727,13.9212312698364,1.02680778503418,0.110706396400928,38.6543998718262,54.977783203125,0.953950762748718,0.0960428789258003,8.56123638153076 +InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,-0.00650440948083997,0.0,0.0,19.9065036773682,13.7845706939697,0.0,2.63399767875671,0.0,1.0,1.23537516593933,35.8300018310547,0.0,0.682839632034302,4.52580499649048,1610.0400390625,0.143401682376862,0.228339523077011,1.20494639873505,1.55750012397766,-0.20555467903614,1.91517984867096,32.2071990966797,8.90909099578857,1.04157376289368,0.16498389840126,28.1147556304932,39.2013206481934,0.646476864814758,-0.0706994757056236,5.23497915267944 +InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.0524527989327908,0.0,0.0,11.7522029876709,17.1422424316406,0.0,8.04298305511475,0.5,0.0,3.59247779846191,26.2999992370605,1.0,0.731927752494812,5.83561897277832,1997.06005859375,0.586182355880737,0.583863437175751,3.09238886833191,3.23703503608704,-0.341768890619278,2.39987826347351,42.767822265625,9.24038028717041,1.27447426319122,0.0362757034599781,35.6933670043945,55.925708770752,1.81872248649597,0.0457729212939739,5.43751811981201 +InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,0.219339579343796,0.0,0.5,2.40685200691223,8.87986373901367,0.0,7.03056669235229,0.0,1.0,1.27157127857208,50.189998626709,1.0,0.875244200229645,2.50419282913208,231.050003051758,0.0965886190533638,0.339297860860825,1.02386450767517,1.37711954116821,-0.13661926984787,1.15106785297394,32.3344345092773,4.47258996963501,0.612984657287598,-0.00148902332875878,20.9000301361084,32.7441596984863,0.600024223327637,-0.165257200598717,2.24000000953674 +InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,-0.0259905904531479,1.0,0.0,0.333333343267441,12.3475112915039,0.0,3.30192732810974,0.0,0.0,1.80055010318756,69.5899963378906,0.0,0.766210317611694,5.08245897293091,336.079986572266,0.0793735086917877,0.504551112651825,2.77381730079651,2.73961186408997,-0.385308176279068,1.7229015827179,53.2398338317871,5.55765581130981,0.954301357269287,0.310848027467728,36.0421905517578,50.1037330627441,1.4627867937088,-0.241101905703545,3.49519896507263 +InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,-0.319171071052551,0.0,0.5,3.30192732810974,13.2579307556152,0.0,0.333333343267441,0.0,0.0,3.33321189880371,74.3000030517578,2.0,0.792407631874084,4.49834871292114,682.090026855469,0.0402003787457943,0.416964501142502,2.97250461578369,3.92145895957947,-0.359250247478485,2.41595697402954,50.4519729614258,6.18549346923828,1.37274444103241,0.250029951334,37.1067924499512,77.688591003418,2.69251680374146,0.0220525972545147,4.79500532150269 +InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.0,15.6903028488159,6.77350282669067,0.0,1.0,0.0,0.0,0.333333343267441,0.0,0.0,0.726038634777069,1.88091146945953,397.0,0.0320750139653683,0.0,0.38490018248558,0.5,0.0,0.829344630241394,12.0,4.296875,0.320750147104263,0.0,13.0,16.0,0.16666667163372,0.0,2.25 +InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,-0.0357447862625122,0.0,0.5,4.67853116989136,12.6832818984985,0.0,4.86291837692261,0.0,0.0,2.16865420341492,42.5200004577637,2.0,0.538249254226685,4.74743032455444,334.070007324219,0.144516557455063,0.269040733575821,2.61526226997375,3.14166283607483,-0.0588252022862434,2.29146075248718,57.5277061462402,5.78000020980835,1.36948323249817,-0.0105730900540948,36.2593193054199,54.3958778381348,1.2711638212204,-0.0523757971823215,3.19113564491272 +InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0,0.0,0.0,3.20710682868958,1.88988161087036,0.0,0.0,0.0,0.288675129413605,59.939998626709,0.0,0.610322535037994,0.566941738128662,114.040000915527,0.0,0.143685355782509,0.0754441767930984,0.0662912577390671,-0.117957346141338,0.0441941730678082,7.43995237350464,1.63265311717987,0.0,0.0580769814550877,7.19091415405273,8.77232265472412,0.0625,-0.0119623141363263,0.979591846466064 +InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,-0.207697778940201,0.0,0.200000002980232,9.75809478759766,14.5752172470093,0.0,7.93769073486328,0.63245552778244,0.0,1.56160545349121,46.6100006103516,2.0,0.780230820178986,4.0768575668335,1752.0400390625,0.081551268696785,0.47928249835968,1.55912888050079,2.27691268920898,-0.287081509828568,1.75979053974152,26.6833953857422,9.62975788116455,0.862528026103973,0.0442177765071392,26.8269233703613,37.1551361083984,0.768739402294159,0.105088397860527,5.25 +InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,0.138178169727325,0.0,0.0,6.94562911987305,14.1458425521851,0.0,2.38110160827637,0.0,0.0,2.66697072982788,,1.0,0.810596764087677,3.91461849212646,1605.05004882812,0.0980376005172729,0.344526380300522,1.69068372249603,3.02158188819885,-0.317677438259125,2.27676701545715,28.9821853637695,7.05078125,1.34954237937927,0.348924964666367,27.0011444091797,41.3305969238281,1.81046080589294,-0.321390956640244,4.48753452301025 +InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.0548286810517311,1.0,0.16666667163372,0.5,12.2077178955078,0.0,2.38110160827637,1.85314404964447,0.0,1.71404576301575,74.879997253418,2.0,0.724463045597076,3.01976370811462,990.080017089844,0.0,0.790020704269409,1.36288523674011,1.47910904884338,-0.699491560459137,0.703836143016815,35.5955009460449,8.22684288024902,0.260260671377182,0.554194211959839,30.5196666717529,38.3351058959961,0.583911240100861,-0.275440156459808,5.26748991012573 +InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-0.0708917006850243,,1.44224953651428,1.65096366405487,6.75947093963623,0.0,1.65096366405487,0.0,,1.20511829853058,68.2799987792969,,0.547506332397461,1.60023438930511,205.059997558594,0.0455728359520435,0.115718580782413,0.642356038093567,0.643627762794495,0.00488941185176373,0.545857548713684,16.8178520202637,4.48148155212402,0.23871710896492,-0.00726375402882695,15.5462341308594,21.5420475006104,0.357958495616913,-0.00685753207653761,2.72108840942383 +InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,0.167134791612625,0.0,0.25,1.79389321804047,10.9562530517578,0.0,3.78929138183594,0.81649661064148,0.0,2.06008291244507,,2.0,0.905476570129395,3.0411159992218,478.059997558594,0.161493748426437,0.511789619922638,1.50785207748413,2.03949403762817,-0.339242994785309,1.15123641490936,36.1089019775391,5.17479181289673,0.687051653862,0.205278247594833,24.7303981781006,41.0687408447266,1.01448941230774,-0.179456248879433,2.65927982330322 +InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,-0.306934177875519,0.0,0.200000002980232,3.96540641784668,7.9423942565918,0.0,3.96540641784668,1.26491105556488,0.0,0.743570029735565,52.5999984741211,2.0,0.55915629863739,1.73768270015717,394.040008544922,0.0277777779847383,0.562051951885223,0.529799103736877,0.661310255527496,-0.391043871641159,0.636608183383942,17.0978755950928,5.77777767181396,0.255171269178391,0.231138527393341,15.9925518035889,20.8773059844971,0.227670907974243,-0.0625985562801361,2.99432897567749 +InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,0.385595083236694,0.0,0.57235711812973,4.20253658294678,14.8477916717529,0.0,8.0873851776123,0.94494080543518,0.0,2.5618588924408,,3.0,0.715419352054596,5.32120132446289,2049.05004882812,0.746890723705292,0.584840416908264,2.71335363388062,3.20906567573547,-0.402944058179855,2.60080742835999,27.4578647613525,6.95749998092651,1.26147377490997,0.391086637973785,28.1590156555176,41.0956039428711,1.77415037155151,-0.524561107158661,3.48559665679932 +InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,-0.324566423892975,,0.200000002980232,10.3424243927002,12.1850347518921,0.0,3.96540641784668,1.26491105556488,,0.743570029735565,52.5999984741211,,0.671923458576202,2.82898664474487,1384.0400390625,0.0277777779847383,0.545336365699768,0.505391359329224,0.659422278404236,-0.363818198442459,0.969862282276154,23.0978755950928,10.6875,0.51934140920639,0.193818584084511,21.9925518035889,27.5414905548096,0.227670907974243,-0.032525472342968,6.54934597015381 +InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,-4.38154120274703e-06,,0.0,6.08364343643188,5.96410179138184,0.0,1.0,0.0,,0.5,0.0,,0.846303284168243,1.46623921394348,369.0,0.0185185186564922,0.00105927919503301,0.636894524097443,0.51089733839035,-0.000127162595163099,0.478822350502014,9.0,3.23966932296753,0.165337100625038,-0.000321628234814852,9.0,11.0,0.38490018248558,-7.63912903494202e-05,2.0 +InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,0.0578402876853943,1.0,0.25,4.79883480072021,16.0133018493652,0.0,5.67623996734619,0.666666686534882,0.0,1.8616201877594,,2.0,0.696223318576813,9.11801624298096,1175.08996582031,0.149724587798119,0.660801112651825,4.62140369415283,8.11710739135742,-0.436413943767548,5.38505029678345,52.0765380859375,8.39273357391357,3.0725269317627,0.348392695188522,46.0888442993164,64.5331802368164,2.71467137336731,-0.323000848293304,4.15879011154175 +InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-4.31625630881172e-06,,0.0,0.0,9.11668109893799,0.0,9.1254653930664,0.0,,1.15470051765442,20.2299995422363,,0.395747035741806,3.44343066215515,37.060001373291,0.0955731347203255,0.226349651813507,2.30384564399719,2.87501883506775,-0.00179769203532487,0.860857665538788,51.3382377624512,3.3950617313385,0.383553832769394,-0.111216224730015,22.0907783508301,38.1815567016602,0.764585077762604,-0.0553342513740063,1.5625 +InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,0.0204473026096821,0.0,0.0,15.3729782104492,15.9834108352661,1.0,4.30178546905518,0.5,0.0,1.04676640033722,,1.0,0.632677853107452,4.68397998809814,1801.06005859375,0.0455132834613323,0.371731102466583,0.696404218673706,0.91174066066742,-0.22589910030365,2.14270162582397,41.1094207763672,12.3984375,1.32538497447968,0.0709676966071129,32.9799423217773,45.446174621582,0.446607679128647,-0.0253239423036575,8.04432106018066 +InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,-0.0799171626567841,0.0,0.0,9.66308879852295,12.2967262268066,0.0,4.50879764556885,0.333333343267441,0.0,1.06423509120941,29.5400009155273,1.0,0.684250235557556,3.47625875473022,1384.03002929688,0.0675251036882401,0.351166874170303,1.15595817565918,1.55945336818695,-0.18556934595108,1.35410368442535,21.9089260101318,7.85204076766968,0.606803238391876,-0.0768917500972748,22.4948310852051,30.7124824523926,0.496786832809448,0.173260554671288,4.02337455749512 +InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,-0.245933249592781,0.0,0.0,15.5708599090576,16.1613292694092,0.0,6.64349460601807,0.458566069602966,0.0,1.49379348754883,,1.0,0.859184503555298,4.69231748580933,1899.06005859375,0.0998776853084564,0.711455285549164,1.4532151222229,1.782719373703,-0.409012377262115,2.1231734752655,38.1706161499023,10.6837606430054,1.13411295413971,-0.0707837417721748,33.7749366760254,46.2801399230957,0.710176825523376,0.278423577547073,5.75778532028198 +InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,-0.14359675347805,0.0,0.0,4.37048530578613,12.8283252716064,0.0,4.88359355926514,0.200000002980232,0.0,1.09599566459656,29.5400009155273,1.0,0.719186186790466,3.4034059047699,1339.0400390625,0.0518248938024044,0.434747338294983,1.34450352191925,2.09784436225891,-0.221941351890564,1.62706816196442,28.6216793060303,8.32320022583008,0.77486264705658,-0.0808344781398773,22.446569442749,29.0003128051758,0.613974988460541,0.173467963933945,4.23140478134155 +InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,-0.161739096045494,1.0,0.0,0.0,11.5772085189819,0.0,0.0,1.5,0.0,2.49692630767822,54.5699996948242,1.0,0.832916975021362,4.15257549285889,205.089996337891,0.0,0.739598512649536,5.41833448410034,3.47051763534546,-0.663879036903381,0.728197395801544,123.689979553223,4.48148155212402,0.27329483628273,0.540416538715363,37.9461097717285,95.7728805541992,3.33353495597839,-0.281187504529953,4.15224933624268 +InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,-0.136566579341888,0.0,0.0,10.2044124603271,17.2459125518799,0.0,9.42908191680908,0.534522473812103,0.0,2.70853662490845,59.3199996948242,1.0,0.767951786518097,5.13575649261475,1589.06994628906,0.640931010246277,0.631684482097626,2.49684023857117,2.70376133918762,-0.288121998310089,2.31452298164368,48.6109466552734,10.0799999237061,1.10724103450775,-0.061634935438633,37.3119049072266,58.3771896362305,1.84618031978607,0.16561795771122,5.82579278945923 +InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,0.21503446996212,0.0,0.696238338947296,1.98270320892334,12.8896455764771,0.0,6.05824279785156,0.0,1.0,2.06331372261047,,2.0,0.947393000125885,3.12200856208801,805.080017089844,0.145135462284088,0.574943542480469,1.27205157279968,1.86974239349365,-0.414250105619431,1.28845059871674,39.8288803100586,7.05078125,0.822535634040833,0.399855703115463,28.2292327880859,44.6234588623047,0.995753526687622,-0.441376090049744,4.05000019073486 +InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.218080326914787,1.0,0.0,0.646330416202545,13.7544717788696,0.5,2.94168281555176,0.0,0.0,1.91957592964172,95.370002746582,0.0,0.735402762889862,4.55974721908569,1258.06994628906,0.0286596473306417,0.543546617031097,1.90711963176727,2.66581845283508,-0.45906063914299,1.54264938831329,33.8215484619141,7.69526624679565,0.986797273159027,0.413914769887924,33.8517189025879,43.4697799682617,1.44108521938324,-0.362432897090912,5.47919130325317 +InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.00173615640960634,1.0,0.0,7.15874099731445,11.0003433227539,0.0,0.0,0.0,0.0,1.13090085983276,76.4300003051758,0.0,0.797505617141724,8.20757389068604,659.039978027344,0.039283711463213,0.152647241950035,5.49251508712769,7.34266519546509,-0.083590880036354,3.38220000267029,32.6803894042969,5.77777767181396,1.82041966915131,0.0125428251922131,31.7858638763428,41.3203964233398,3.39741611480713,-0.0109102427959442,3.96000003814697 +InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,0.109154462814331,0.0,0.0,6.45515155792236,9.82838535308838,0.0,3.14734530448914,0.25,1.0,0.811611413955688,,0.0,,3.29184412956238,660.039978027344,0.10809437930584,0.322891980409622,0.94354808330536,1.20997631549835,-0.164527058601379,1.46519470214844,24.036678314209,6.07438039779663,0.568450570106506,-0.0672471523284912,21.6682167053223,29.3897457122803,0.379690766334534,0.0325915552675724,3.49519896507263 +InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,0.288331657648087,0.0,0.94494080543518,10.8488063812256,14.9495706558228,0.0,10.7566661834717,0.0,1.0,1.97935700416565,,2.0,0.79376345872879,5.49305438995361,2159.07006835938,0.357806622982025,0.659746408462524,2.15444278717041,2.86790466308594,-0.242021694779396,2.84948754310608,30.9054145812988,7.78799343109131,1.86750531196594,-0.129058614373207,32.0737266540527,45.2606315612793,0.95981878042221,-0.146106049418449,3.80580282211304 +InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,-0.0232678279280663,0.0,0.0,14.8473701477051,8.96549510955811,0.0,1.0,0.0,0.0,0.605498850345612,,0.0,0.732963860034943,3.91961240768433,1114.02001953125,0.205669313669205,0.162430375814438,1.10406935214996,1.87841093540192,-0.0821050181984901,2.56391787528992,14.7199764251709,3.86776852607727,1.51187324523926,-0.0609587766230106,16.9971122741699,23.3294811248779,0.381720691919327,0.0812335163354874,1.64828300476074 +InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.0135192386806011,0.0,0.333333343267441,8.69190216064453,15.3877849578857,0.0,3.91424512863159,0.81649661064148,1.0,2.07462286949158,46.5299987792969,1.0,0.688962519168854,4.21947526931763,1059.05004882812,0.136886715888977,0.402813315391541,1.93664383888245,2.17081260681152,-0.179166406393051,1.94318199157715,110.83959197998,7.71349859237671,1.28193199634552,-0.100788466632366,35.6337203979492,58.7098159790039,1.32889437675476,0.129028648138046,4.30839014053345 +InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.215046420693398,1.0,0.16666667163372,0.0,8.69799613952637,0.0,0.5,2.42946577072144,0.0,1.50412690639496,80.870002746582,2.0,0.870352923870087,1.57733941078186,494.070007324219,0.0,0.831988573074341,0.552688717842102,0.579788684844971,-0.763272225856781,0.340150713920593,24.2972278594971,6.47750854492188,0.0879847630858421,0.666885256767273,24.7335586547852,28.4861698150635,0.348629206418991,-0.412969946861267,5.48096895217896 +InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,-0.0077746300958097,0.0,0.0,19.1782283782959,12.8791284561157,0.0,0.0666666701436043,0.5,0.0,0.81649661064148,88.1999969482422,1.0,0.940823674201965,3.191890001297,2120.05004882812,0.0,0.376236647367477,0.109956599771976,0.0777510553598404,-0.257107794284821,1.3459450006485,22.6289024353027,15.3900003433228,0.863338470458984,0.106714904308319,20.6610164642334,23.0168952941895,0.155502110719681,-0.029239559546113,19.0588226318359 +InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,0.108615897595882,0.0,0.16666667163372,1.44224953651428,14.025710105896,0.0,9.35554885864258,0.70710676908493,0.0,2.4996120929718,43.3699989318848,2.0,0.97047746181488,4.71444368362427,1747.03002929688,0.697323858737946,0.415267020463943,2.77576041221619,3.13606452941895,-0.191579267382622,1.94815766811371,24.3234062194824,6.85714292526245,0.93906831741333,0.0566780343651772,24.3283672332764,34.7670211791992,1.81525766849518,-0.150567620992661,3.75308632850647 +InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.0218576788902283,0.0,0.0,8.97106170654297,14.9542226791382,0.0,3.43569183349609,0.825481832027435,0.0,2.59413981437683,57.6500015258789,1.0,0.96159416437149,3.49682211875916,1602.07995605469,0.0422228537499905,0.888810396194458,0.878164649009705,0.883155941963196,-0.519438922405243,1.24787724018097,34.963996887207,11.2534627914429,0.628140270709991,0.0494445040822029,32.4023704528809,49.2327117919922,0.572224676609039,0.0263792183250189,8.09951305389404 +InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.336980193853378,0.0,1.42381393909454,3.80727863311768,15.4249572753906,2.38110160827637,5.50270652770996,1.35477125644684,1.0,2.52571153640747,,3.0,0.932336449623108,3.94491815567017,1147.11999511719,0.0666891485452652,0.927502512931824,1.43145215511322,1.94524192810059,-0.677612900733948,1.61581027507782,46.9272727966309,10.6837606430054,0.833499372005463,0.595542311668396,42.0036354064941,56.650691986084,0.854319393634796,-0.673881828784943,6.77953815460205 +InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,0.253541797399521,0.0,1.42381393909454,3.96540641784668,14.7140941619873,3.63872194290161,5.50270652770996,1.35477125644684,1.0,2.52571153640747,,3.0,0.930810153484344,3.98130059242249,1466.11999511719,0.0766307339072227,0.958904266357422,1.44807934761047,1.95552241802216,-0.79074764251709,1.64937102794647,38.5745086669922,9.97229957580566,0.816033720970154,0.756403386592865,39.3842658996582,51.8659400939941,0.838079810142517,-0.682878851890564,6.26086950302124 +InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,-0.00319017819128931,0.0,0.0,11.5796747207642,8.03301525115967,0.0,2.38110160827637,0.0,0.0,0.469416111707687,38.0499992370605,0.0,0.715348660945892,2.24942445755005,659.02001953125,0.0697323083877563,0.0859493538737297,0.559204041957855,0.819384932518005,-0.0323376543819904,1.0926661491394,14.7199764251709,5.18559551239014,0.547699630260468,-0.0379227101802826,15.498556137085,19.6647415161133,0.227670907974243,0.033585824072361,2.53439998626709 +InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,0.158872187137604,0.0,0.0,13.6788625717163,13.2544221878052,0.0,6.63197565078735,0.0,0.0,2.59698700904846,,1.0,0.480845600366592,4.49364709854126,1384.05004882812,0.138195022940636,0.490348100662231,1.70571434497833,2.31763672828674,-0.250023633241653,2.46219682693481,29.640588760376,7.70914125442505,1.35810506343842,-0.0114829326048493,28.5760021209717,45.2480430603027,0.905696094036102,-0.0509561449289322,4.41145849227905 +InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,0.0681882053613663,0.0,0.5,5.48673915863037,13.0192022323608,0.0,4.7000994682312,0.81649661064148,0.0,2.75293874740601,52.5999984741211,2.0,0.78461104631424,3.21019530296326,744.090026855469,0.0795264393091202,0.622854709625244,1.14801645278931,1.30554282665253,-0.285691052675247,1.3685896396637,39.6767501831055,8.58950614929199,0.679407715797424,-0.046412356197834,31.2985782623291,50.2506294250488,0.66884708404541,0.0102788805961609,5.49702548980713 +InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,-0.128822922706604,0.0,0.5,0.25,8.89706134796143,0.0,3.87917613983154,0.666666686534882,1.0,1.28202176094055,,1.0,0.911290049552917,2.13063788414001,142.070007324219,0.0614824593067169,0.544802665710449,1.00232315063477,0.980071365833282,-0.255913019180298,0.772702872753143,39.8216552734375,5.18559551239014,0.340672612190247,-0.126059740781784,21.5159511566162,34.1896324157715,0.564293265342712,0.185315892100334,3.59183669090271 +InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,-0.0212198682129383,0.0,2.35033822059631,0.0,5.96715831756592,0.0,6.08364343643188,1.70639371871948,4.0,0.992387473583221,,1.0,0.865849673748016,1.4760023355484,268.059997558594,0.0584451928734779,0.63394683599472,0.61109459400177,0.649395048618317,-0.168417930603027,0.387654721736908,16.6468143463135,3.80622839927673,0.139851212501526,-0.218943372368813,14.3246440887451,21.4274806976318,0.335568726062775,0.0723711773753166,1.85950410366058 +InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.034843273460865,0.0,0.5,3.96540641784668,5.24221324920654,0.0,2.38110160827637,0.0,1.0,0.705118358135223,63.3199996948242,1.0,0.804683804512024,1.19119846820831,199.029998779297,0.0299263969063759,0.215010762214661,0.373803436756134,0.38775846362114,-0.104750737547874,0.355156183242798,11.9089260101318,3.40828394889832,0.104194834828377,0.0243179220706224,10.8303689956665,14.7710237503052,0.20114566385746,-0.0614637583494186,1.99111115932465 +InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,-0.0350714512169361,0.0,1.44224953651428,6.14874696731567,12.8761119842529,0.0,4.13085174560547,0.0,0.0,2.93109703063965,71.5199966430664,4.0,0.817428529262543,3.48698663711548,1129.09997558594,0.161929473280907,0.4652219414711,1.214390873909,1.68843078613281,-0.204799607396126,1.75879836082458,32.6839714050293,8.13148307800293,1.10155487060547,0.0224138014018536,29.7901458740234,44.4582748413086,0.792937934398651,0.0936954021453857,5.25 +InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,-0.0290017742663622,0.0,0.5,0.0,8.64113235473633,0.0,6.53404712677002,0.666666686534882,1.0,1.38796746730804,,1.0,0.922160387039185,2.09870171546936,190.080001831055,0.0507496558129787,0.615800738334656,1.02563977241516,1.10239863395691,-0.265105962753296,0.595783889293671,34.9709358215332,5.36507940292358,0.308638602495193,-0.140970304608345,21.312183380127,33.5544319152832,0.508093118667603,0.109528243541718,3.22560000419617 +InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.0180799681693316,,0.0,3.30192732810974,5.0206446647644,0.0,0.333333343267441,0.0,,0.577350258827209,26.0200004577637,,0.606096148490906,1.12198138237,140.020004272461,0.0475345477461815,0.0410009883344173,0.329329013824463,0.259733587503433,-0.0123502882197499,0.440440118312836,16.0727424621582,2.51999998092651,0.095069095492363,-0.00201437715440989,10.1179227828979,14.2358455657959,0.285207271575928,-0.0010634494246915,1.79999995231628 +InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.0,11.1418514251709,0.0,1.0,0.0,0.0,0.666666686534882,0.0,0.0,0.63480269908905,6.42857122421265,5.03999996185303,0.0,0.0143147800117731,16.2994041442871,0.0,-0.00477159349247813,0.0,448.554656982422,2.22222232818604,0.0,-0.00715739000588655,43.2636795043945,265.541015625,3.21428561210632,0.00477159349247813,3.0 +InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,-0.0559870675206184,0.0,0.0,5.69588470458984,8.89595317840576,0.0,1.65096366405487,0.81649661064148,0.0,1.19065701961517,,1.0,0.851412236690521,2.53556561470032,690.030029296875,0.216861382126808,0.46637150645256,1.10687875747681,1.29663181304932,-0.228901341557503,0.912188827991486,17.3234062194824,4.47258996963501,0.44832056760788,-0.0797488838434219,17.6604595184326,22.7670211791992,0.613547742366791,0.128975421190262,2.24000000953674 +InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,-0.0936982557177544,0.0,5.04098844528198,2.40685200691223,17.6565856933594,0.0,25.2554893493652,0.0,5.0,3.92550897598267,181.619995117188,3.0,0.835121393203735,7.00558853149414,2372.10009765625,0.267828583717346,0.846275269985199,4.17410087585449,6.37066555023193,-0.1579450070858,4.17581415176392,38.9157295227051,8.29369831085205,2.8578634262085,-0.084120087325573,38.321475982666,64.6975860595703,1.87493407726288,-0.253435164690018,3.37035131454468 +InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,-0.0128082726150751,0.0,0.5,0.0,4.47081708908081,0.0,0.0,1.0,1.0,0.40824830532074,70.0,1.0,,0.803438544273376,114.040000915527,0.0,0.383322209119797,0.079056940972805,0.079056940972805,-0.331193804740906,0.0,13.9738206863403,3.20000004768372,0.0,0.191814437508583,12.6378469467163,9.23433876037598,0.111803397536278,-0.0394734553992748,5.33333349227905 +InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,-0.00612780265510082,0.0,0.0,3.58146524429321,9.11574077606201,0.0,0.0,0.0,0.0,0.402368932962418,45.6100006103516,1.0,0.658535718917847,2.30688452720642,768.030029296875,0.0,0.208221346139908,0.577858865261078,0.871702790260315,-0.177008062601089,1.05626559257507,19.2622108459473,7.63888883590698,0.499101728200912,0.14406281709671,15.1702184677124,19.2254848480225,0.223606795072556,-0.0693128257989883,5.32544374465942 +InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,-0.0273882932960987,0.0,1.44224953651428,0.5,12.9179286956787,0.0,6.35979080200195,0.0,0.0,3.33808398246765,71.5199966430664,4.0,0.832382380962372,3.16128253936768,1015.09997558594,0.0383675172924995,0.463155657052994,1.78220582008362,2.66484522819519,-0.196247428655624,1.3601850271225,31.6839733123779,7.92000007629395,0.729861319065094,0.00787213258445263,27.7901458740234,45.7906455993652,1.06794381141663,0.0899641513824463,4.9886622428894 +InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0449863858520985,0.0,0.0,8.69190216064453,13.3656196594238,0.0,3.34162521362305,0.0,0.0,2.37293410301208,0.0,0.0,0.674894511699677,3.8926100730896,499.049987792969,0.095069095492363,0.181655734777451,2.37673115730286,3.64608716964722,-0.0869998782873154,1.95020616054535,57.5637664794922,6.18549346923828,1.02205514907837,-0.0154476864263415,29.7586860656738,65.800422668457,2.48497605323792,0.012772997841239,3.98615908622742 +InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.0714824572205544,0.0,0.94494080543518,3.96540641784668,9.42581939697266,0.0,3.14734530448914,0.0,0.0,1.97523474693298,,3.0,0.792617559432983,3.21429538726807,601.059997558594,0.0994400382041931,0.341001242399216,1.65964698791504,2.54656839370728,-0.259424895048141,1.39613258838654,25.1711368560791,4.34911251068115,0.823575437068939,0.276938706636429,27.1703758239746,36.074161529541,0.855325043201447,-0.261385858058929,2.20415234565735 +InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,-0.0530009195208549,0.0,0.0,13.4274263381958,15.8600549697876,0.0,5.31624794006348,0.534522473812103,0.0,2.38108277320862,35.5299987792969,1.0,0.636061012744904,4.76929140090942,2266.03002929688,0.598720610141754,0.394652277231216,2.22246408462524,2.40153884887695,-0.227085039019585,2.11736416816711,28.3234062194824,9.0,0.959482610225677,0.0654188469052315,29.6604595184326,40.0991134643555,1.68096351623535,-0.0492792539298534,5.51770114898682 +InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,0.218632310628891,0.0,0.0,3.96540641784668,7.6894268989563,1.5,2.67269611358643,0.5,1.0,0.826132595539093,,0.0,0.892311334609985,1.9336199760437,494.049987792969,0.0905647873878479,0.402431428432465,0.483388423919678,0.637202382087708,-0.397355079650879,0.795491576194763,16.6289024353027,4.67999982833862,0.39181986451149,0.360863924026489,16.99338722229,23.626106262207,0.249712124466896,-0.295625060796738,2.53439998626709 +InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,0.61362761259079,0.0,0.94494080543518,3.96540641784668,13.5314903259277,3.63872194290161,4.09288930892944,0.412740916013718,1.0,2.38962864875793,,2.0,0.603503525257111,3.91054916381836,1094.10998535156,0.0942388847470284,0.707091867923737,1.56691825389862,2.12365484237671,-0.598640203475952,1.45293772220612,41.7383232116699,8.39273357391357,0.72405070066452,0.618896842002869,37.339729309082,50.3307647705078,0.887907803058624,-0.718420326709747,5.5 +InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,-0.00793563667684793,0.0,0.16666667163372,5.03405094146729,7.48732471466064,0.0,1.31037068367004,0.577350258827209,1.0,0.6910440325737,46.5299987792969,1.0,0.560598909854889,1.54028749465942,469.029998779297,0.0263114888221025,0.326969474554062,0.327908039093018,0.329024136066437,-0.202349692583084,0.562857329845428,15.3234071731567,5.671875,0.239338234066963,0.0776524692773819,14.3283681869507,18.434928894043,0.199535593390465,-0.00718582887202501,3.70370364189148 +InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,4.27964496612549,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.616935908794403,0.0,4.03999996185303,0.0,0.222923904657364,0.0,0.0,-0.173871904611588,0.0,29.6403045654297,1.0,0.0,0.0624099485576153,10.4369974136353,40.1453018188477,1.4578629732132,0.0, +InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,-0.103376008570194,0.0,0.0,3.53277564048767,8.7849349975586,0.0,1.19055080413818,0.0,1.0,2.283522605896,35.8300018310547,0.0,0.76752495765686,1.80258059501648,489.059997558594,0.0263114888221025,0.468754917383194,0.73736035823822,0.559092283248901,-0.378765612840652,0.630167424678802,22.0005779266357,5.55765581130981,0.270296722650528,0.24727563560009,18.9083728790283,31.0507774353027,0.560337424278259,-0.0835680961608887,4.42361116409302 +InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,-0.00190092669799924,1.0,0.0,2.89720273017883,10.4726762771606,0.0,0.0,0.5,0.0,0.926776707172394,86.7099990844727,1.0,0.661527037620544,5.16705656051636,805.049987792969,0.0,0.286580353975296,1.8405876159668,2.75828766822815,-0.242748066782951,2.96262621879578,32.4548568725586,7.40816307067871,1.43813097476959,0.2088283598423,32.3120613098145,39.5359992980957,1.09599328041077,-0.118126168847084,6.12244892120361 +InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,0.0108337011188269,0.0,0.0,4.87876176834106,9.32060432434082,0.0,5.67623996734619,0.0,0.0,1.94868838787079,,0.0,0.868324398994446,3.23851728439331,594.059997558594,0.162817075848579,0.61980938911438,1.15677285194397,1.69709599018097,-0.47565495967865,1.42742276191711,23.2730026245117,4.83555555343628,0.812174081802368,0.274719446897507,22.9904937744141,38.5317687988281,0.55030745267868,-0.10408503562212,2.40000009536743 +InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.11801590025425,1.0,0.25,0.0,7.10682487487793,0.0,0.0,0.70710676908493,1.0,1.33502495288849,94.0,1.0,0.678141891956329,2.13226652145386,271.059997558594,0.0,0.417277187108994,1.01645171642303,1.08075726032257,-0.369916975498199,0.354670852422714,24.4615612030029,4.0,0.0,0.349547892808914,24.2630100250244,26.8959255218506,0.587174296379089,-0.282145082950592,3.70247936248779 +InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,-0.3865966796875,0.0,1.62865054607391,4.52188587188721,12.2593088150024,0.0,6.48384094238281,0.730296730995178,1.0,3.05568814277649,80.6699981689453,3.0,0.83555680513382,3.17750811576843,472.100006103516,0.0817336365580559,0.671149611473083,1.24337410926819,1.37565720081329,-0.316678464412689,1.30798602104187,40.4512176513672,8.13148307800293,0.613401293754578,0.0776693597435951,31.2985782623291,51.6930084228516,0.727733850479126,0.0330509319901466,5.25 +InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.00060497474623844,,0.0,8.73702907562256,8.3441276550293,0.0,3.14734530448914,0.5,1.0,0.75809121131897,41.8199996948242,0.0,0.699252307415009,2.14216327667236,519.030029296875,0.0675251036882401,0.27905410528183,0.570337891578674,0.765579283237457,-0.258491635322571,0.969816863536835,16.9089260101318,5.36507940292358,0.464180260896683,0.199997544288635,17.3286457061768,23.5455856323242,0.255252510309219,-0.0879223123192787,2.76543211936951 +InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-1.23409672596608e-05,,0.0,6.08364343643188,4.5206446647644,0.0,0.0,0.0,,0.288675129413605,0.0,,0.436286270618439,0.985086858272552,102.01000213623,0.0363696478307247,0.0253398139029741,0.218217894434929,0.188982233405113,-0.00822960771620274,0.31843826174736,14.7127532958984,2.34375,0.0727392956614494,-0.0041178073734045,8.95173740386963,11.9034748077393,0.188982233405113,-0.000310150673612952,1.5 +InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,-0.000274349440587685,0.0,0.409913837909698,13.497633934021,17.6223011016846,0.0,7.27739477157593,0.0,2.0,2.95213150978088,57.5299987792969,1.0,0.866847097873688,10.211859703064,4198.02978515625,0.94347369670868,0.267301738262177,6.48212814331055,11.4271841049194,-0.116824418306351,7.03657674789429,29.3234062194824,7.35626983642578,5.27171230316162,-0.0112868472933769,30.9962768554688,49.1028366088867,2.44885730743408,-0.00525162275880575,3.33615493774414 +InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,-0.152998298406601,0.0,0.0,12.3567848205566,15.9787864685059,0.0,3.24218940734863,0.908560276031494,0.0,1.50066709518433,,1.0,0.855323314666748,4.47845315933228,1899.07995605469,0.145061954855919,0.705131709575653,1.32937717437744,1.67420542240143,-0.448169529438019,1.93850481510162,38.8905944824219,10.6837606430054,1.08461558818817,0.0666452944278717,34.6886711120605,48.3285636901855,0.675431251525879,0.138980746269226,5.75778532028198 +InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.352173954248428,1.0,0.333333343267441,0.0,8.82214546203613,0.0,0.0,1.63299322128296,1.0,2.31294894218445,65.5699996948242,1.0,0.530198156833649,2.31156826019287,229.080001831055,0.0,0.704494714736938,2.17930173873901,2.579829454422,-0.361801147460938,0.538121998310089,43.8865509033203,3.80622839927673,0.0,0.00805314723402262,26.7360820770264,56.8170166015625,2.16845107078552,-0.225631818175316,2.77777767181396 +InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,0.440394252538681,0.0,0.16666667163372,5.97891187667847,12.1523876190186,0.94494080543518,4.17979383468628,0.577350258827209,2.0,1.10490465164185,,0.0,0.782184898853302,3.08841872215271,1344.06994628906,0.12275443226099,0.563475012779236,0.781716525554657,1.13643515110016,-0.564393401145935,1.29169356822968,24.7633590698242,8.58501815795898,0.744679570198059,0.566846787929535,24.8240356445312,34.2592124938965,0.34454944729805,-0.520853102207184,4.48753452301025 +InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,-0.0129569862037897,0.0,1.44224953651428,4.84461307525635,12.7255487442017,0.0,3.53277564048767,0.0,0.0,2.72697305679321,71.5199966430664,4.0,0.818180620670319,3.12361669540405,790.109985351562,0.0383675172924995,0.516446053981781,1.13761103153229,1.60648703575134,-0.220529720187187,1.5752956867218,39.3967247009277,8.90909099578857,0.927684962749481,-0.0224957801401615,29.7418823242188,45.4100112915039,0.588813781738281,0.163731664419174,5.5 +InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0014538960531354,0.0,0.0,0.333333343267441,6.73205089569092,0.0,3.30192732810974,0.0,0.0,0.942809045314789,26.0200004577637,0.0,0.509430050849915,1.88237142562866,439.010009765625,0.0745281279087067,0.0189050417393446,1.01162731647491,0.882540822029114,-0.00777870789170265,0.630813658237457,10.3599882125854,2.93877553939819,0.205973982810974,-0.00169519090559334,10.1661853790283,14.3323707580566,0.516346037387848,0.000671955232974142,1.75 +InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,3.52371573448181,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.603134989738464,0.0,4.03999996185303,0.0,0.274052321910858,0.0,0.0,-0.213030725717545,0.0,23.4295959472656,1.0,0.0,0.0760045647621155,9.06704521179199,29.8908538818359,0.647939085960388,0.0, +InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.157623410224915,0.0,0.0,14.0052347183228,12.960280418396,0.5,3.5395290851593,0.0,1.0,1.52712869644165,,0.0,0.672070026397705,4.08555698394775,834.049987792969,0.100394360721111,0.293274015188217,1.76092565059662,2.47250819206238,-0.160541728138924,1.93493592739105,38.9199523925781,7.2664361000061,1.02913534641266,0.104362353682518,28.9003086090088,43.4955825805664,0.821686208248138,-0.178412735462189,3.44047069549561 +InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,0.0121469367295504,0.0,0.0,5.51854038238525,10.1212186813354,0.0,1.31037068367004,0.333333343267441,0.0,1.78617906570435,,1.0,0.647404074668884,3.02722191810608,721.039978027344,0.176137447357178,0.305003017187119,1.69994032382965,1.79290997982025,-0.0886966586112976,1.13378620147705,25.6216793060303,4.7039999961853,0.570277631282806,-0.0664209350943565,20.5017585754395,31.2838649749756,1.33302557468414,-0.0134287076070905,2.6514048576355 +InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,0.286051571369171,0.0,0.94494080543518,6.56171941757202,14.6900577545166,0.0,13.5745048522949,0.0,1.0,2.31368446350098,,2.0,0.806601583957672,6.15674209594727,2054.07006835938,0.755220532417297,0.658609807491302,2.77030611038208,3.90453624725342,-0.23750464618206,3.37702131271362,30.9054145812988,6.51878690719604,2.20120310783386,-0.124323338270187,33.0737266540527,49.426815032959,1.22196161746979,-0.154291987419128,2.9512140750885 +InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,0.00127324962522835,0.0,0.0,14.4383573532104,11.3226308822632,0.0,2.94168281555176,0.0,0.0,0.990399062633514,,0.0,0.861065924167633,3.7508020401001,1179.02001953125,0.181379377841949,0.121351160109043,1.39080572128296,1.92098355293274,-0.0363325290381908,1.72290027141571,19.7199764251709,6.18549346923828,0.924260079860687,-0.0586581453680992,22.0247287750244,30.3294811248779,0.534113764762878,0.0335275791585445,2.88000011444092 +InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,-0.219823092222214,0.0,1.43247032165527,1.96925938129425,8.22705173492432,0.0,5.08567523956299,0.961124539375305,3.0,1.06622350215912,86.9899978637695,1.0,0.807293593883514,1.74266445636749,519.049987792969,0.0383675172924995,0.463748753070831,0.530334234237671,0.55855268239975,-0.204763993620872,0.605089843273163,18.8723449707031,5.91499996185303,0.284876465797424,0.0160555709153414,16.9925518035889,23.7632961273193,0.310001134872437,0.0289557874202728,3.5 +InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.012201658450067,1.0,0.5,3.30192732810974,10.3642416000366,0.0,0.333333343267441,0.825481832027435,0.0,1.63090085983276,103.730003356934,2.0,0.906171441078186,4.15885210037231,436.079986572266,0.0237628296017647,0.471293717622757,1.95733618736267,1.89544641971588,-0.375673890113831,1.06243455410004,32.0105018615723,6.07438039779663,0.536446928977966,0.346277505159378,31.4600963592529,39.1643333435059,1.09271574020386,-0.249108284711838,4.07679986953735 +InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,-0.0931133553385735,0.0,0.0,4.55375957489014,13.8894453048706,0.0,5.04042720794678,0.825481832027435,0.0,2.7923846244812,,1.0,0.903247237205505,3.28975582122803,921.090026855469,0.0607335232198238,0.934381783008575,1.1477210521698,1.19445610046387,-0.534161746501923,1.22076666355133,40.6767501831055,9.27392292022705,0.569334506988525,0.020424934104085,32.3541069030762,51.8040962219238,0.728827059268951,0.105499461293221,6.28231477737427 +InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,-0.00243185204453766,0.0,0.142857149243355,0.0,12.1685667037964,0.0,14.2036352157593,1.06904494762421,0.0,1.46342706680298,52.5999984741211,2.0,0.887545466423035,3.74773645401001,270.079986572266,0.0864933356642723,0.691639840602875,2.17047929763794,3.04640102386475,-0.367120206356049,1.4594361782074,51.9488906860352,6.43787002563477,0.593032777309418,0.249956741929054,27.7995014190674,44.4912033081055,0.775280058383942,-0.36782830953598,2.96296286582947 +InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.0194758679717779,0.0,0.16666667163372,4.25141477584839,6.06563568115234,0.0,1.31037068367004,0.0,2.0,0.6910440325737,66.4800033569336,0.0,0.902299582958221,1.50112199783325,374.029998779297,0.0284601077437401,0.177816107869148,0.466365814208984,0.444766581058502,-0.0483549349009991,0.497930467128754,12.9089260101318,4.13265323638916,0.210006877779961,-0.0663744285702705,11.8303689956665,15.494553565979,0.262047737836838,0.0383387245237827,2.5 +InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,-0.00727491872385144,0.0,0.0,15.2205934524536,9.50421237945557,0.0,2.70160007476807,0.0,0.0,0.673540234565735,,0.0,0.593897759914398,2.63228487968445,817.02001953125,0.067183643579483,0.332214176654816,0.569417059421539,0.771231472492218,-0.145065814256668,1.16826987266541,18.5489387512207,5.76000022888184,0.582435548305511,-0.0858616009354591,20.3283672332764,23.3283672332764,0.332278817892075,0.0801350101828575,3.26326751708984 +InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,-0.0208770800381899,0.0,0.5,1.65096366405487,6.07311105728149,0.0,1.65096366405487,0.0,0.0,0.971404492855072,60.1599998474121,2.0,0.546959459781647,1.47363948822021,251.039993286133,0.0487034358084202,0.0742227435112,0.607304692268372,0.487679213285446,-0.00237060966901481,0.479971617460251,13.2689142227173,3.59999990463257,0.19537553191185,-0.00794222764670849,12.439302444458,17.1033935546875,0.33947429060936,-0.027372021228075,2.21453285217285 +InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,0.293337136507034,1.0,0.0,3.45315456390381,14.8586015701294,0.0,2.80396580696106,0.721124768257141,0.0,1.88998627662659,,1.0,0.803568422794342,8.13221454620361,949.090026855469,0.125403538346291,0.636767864227295,4.10390710830688,5.87103366851807,-0.528520226478577,3.69557547569275,50.0765380859375,7.51300716400146,2.51648759841919,0.441799938678741,44.4209365844727,62.4234161376953,2.61967253684998,-0.365675359964371,4.26035499572754 +InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,-0.00159477663692087,0.0,0.16666667163372,3.30192732810974,6.07311105728149,0.0,1.31037068367004,0.577350258827209,1.0,0.6910440325737,46.5299987792969,1.0,0.910967469215393,1.28840231895447,251.029998779297,0.0263114888221025,0.335326611995697,0.340111911296844,0.332247048616409,-0.215966641902924,0.431162893772125,13.3234071731567,4.13265323638916,0.156356409192085,0.0962759256362915,12.3283681869507,16.1028366088867,0.199535593390465,-0.022533169016242,2.5 +InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,0.173102453351021,1.0,0.0,3.81983685493469,15.370587348938,0.0,3.41702961921692,0.825481832027435,0.0,2.28172492980957,98.6900024414062,1.0,0.650916397571564,5.10747289657593,1654.06994628906,0.0252291187644005,0.571277439594269,2.24464058876038,4.13768196105957,-0.418965280056,1.91632831096649,37.2360305786133,9.33333301544189,1.23023462295532,0.287029683589935,36.5895004272461,47.2756652832031,1.75362348556519,-0.253193527460098,6.97887992858887 +InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.33500662446022,0.0,0.0,0.0,11.1053504943848,0.5,4.61053943634033,0.5,0.0,1.66385459899902,,1.0,0.815820693969727,2.28188681602478,953.059997558594,0.0356932729482651,0.538541257381439,1.23545789718628,0.925720572471619,-0.533352255821228,0.74420577287674,19.9888896942139,6.25,0.418345719575882,0.569532632827759,19.6581287384033,28.3454780578613,0.811649680137634,-0.482667744159698,4.0 +InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,-0.0558077432215214,0.0,1.18558597564697,28.676248550415,19.1037082672119,0.0,4.32963848114014,2.21305155754089,3.0,1.08861255645752,,1.0,0.935328483581543,5.9690318107605,4906.06005859375,0.0768247172236443,0.743053436279297,0.792209148406982,0.89466255903244,-0.245461076498032,2.46282744407654,34.6468124389648,18.5599994659424,1.52827513217926,-0.271552234888077,32.6567344665527,39.7595710754395,0.434377789497375,0.193350970745087,13.9171600341797 +InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,-0.0146015724167228,0.0,0.5,0.0,5.73548746109009,0.0,0.5,0.0,0.0,0.897568464279175,63.6399993896484,2.0,0.815289437770844,1.38297247886658,234.050003051758,0.0652283281087875,0.240893259644508,0.681834280490875,0.65086829662323,-0.136895745992661,0.252809941768646,12.6289024353027,2.93877553939819,0.0864295363426208,-0.0305178519338369,12.1040439605713,16.9895553588867,0.306806236505508,0.0779091194272041,1.55017304420471 +InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.000318187871016562,0.0,0.25,0.0,10.2831439971924,0.0,4.94145393371582,0.0,1.0,1.20311808586121,52.5699996948242,1.0,0.786262989044189,3.85517859458923,779.049987792969,0.0946034938097,0.38096958398819,2.21879625320435,2.41852307319641,-0.254723221063614,1.31177186965942,59.5270042419434,4.67999982833862,0.671682357788086,0.146929457783699,21.1477851867676,34.4887542724609,0.86154294013977,-0.106204174458981,2.34319519996643 +InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,-0.242783635854721,0.0,0.0,12.5511426925659,22.5333557128906,0.0,8.14021778106689,0.534522473812103,0.0,3.61310958862305,59.3199996948242,1.0,0.820843458175659,9.6961727142334,1731.07995605469,2.62538146972656,0.624286234378815,13.1485500335693,14.1789312362671,-0.28435018658638,4.03642845153809,205.715759277344,9.86805534362793,1.77733945846558,-0.0436582155525684,56.4373474121094,206.635040283203,8.88493728637695,0.150785148143768,5.88000011444092 +InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,0.237328395247459,0.0,0.5,5.35114765167236,9.59261512756348,0.721124768257141,0.793700516223907,0.0,0.0,1.23438096046448,,2.0,0.635951399803162,2.50796556472778,512.080017089844,0.0861476957798004,0.336277455091476,0.730402410030365,0.86939126253128,-0.253738969564438,1.06995296478271,28.0616321563721,6.25,0.524088442325592,0.141891732811928,22.748140335083,32.3524856567383,0.463307350873947,-0.153930246829987,4.0 +InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.098790593445301,0.0,0.0,0.0,17.550178527832,0.0,0.0,0.0,0.0,4.779700756073,0.0,0.0,0.686536431312561,15.9948968887329,256.109985351562,12.4850835800171,0.537679433822632,21.6349868774414,46.4662895202637,0.0640422403812408,13.1021499633789,105.840286254883,2.22222232818604,10.4271688461304,-0.113140396773815,46.4691123962402,125.025894165039,5.49936676025391,-0.516125321388245,0.473372787237167 +InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.213353931903839,1.0,0.0,7.14792346954346,13.3237657546997,0.5,0.333333343267441,0.0,0.0,1.46423423290253,,0.0,0.807441234588623,5.09321546554565,1301.07995605469,0.0750136449933052,0.564009070396423,1.77220225334167,2.76216554641724,-0.52638852596283,1.76038193702698,35.1815376281738,7.85204076766968,1.07954955101013,0.47345107793808,36.3778915405273,46.0511436462402,1.1253889799118,-0.378824293613434,4.76470565795898 +InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0194336883723736,0.0,0.0,0.25,9.4300012588501,0.0,9.1254653930664,0.0,0.0,1.04196584224701,47.5800018310547,0.0,0.576616287231445,3.1923041343689,14.0600004196167,0.0864933356642723,0.327585756778717,1.95765221118927,2.62753510475159,-0.0217668302357197,0.88941341638565,45.5709915161133,4.67999982833862,0.434356480836868,-0.0224696286022663,22.1393203735352,35.9462699890137,0.691946685314178,-0.168950691819191,2.02040815353394 +InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.00876501575112343,0.0,0.0,0.0,10.1817407608032,0.333333343267441,0.333333343267441,0.5,1.0,1.7990380525589,79.4800033569336,0.0,0.859492361545563,2.13768196105957,779.049987792969,0.0,0.290184408426285,1.29109275341034,1.64220476150513,-0.211660414934158,0.90626209974289,22.3966674804688,6.47750854492188,0.160761013627052,0.0710713490843773,18.0557765960693,21.3818340301514,1.36988174915314,0.0193056203424931,6.1875 +InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,0.0127953626215458,0.0,0.0,14.3924131393433,13.078179359436,0.5,1.53261888027191,0.0,0.0,1.76291561126709,,0.0,,8.07918643951416,1059.06005859375,0.135954141616821,0.333167254924774,5.32858180999756,7.29906415939331,-0.172647923231125,4.09958267211914,30.5519638061523,7.2664361000061,2.79740881919861,0.00860782526433468,31.7079105377197,44.6260566711426,2.40846300125122,0.000497816887218505,3.92561984062195 +InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,-0.0426623672246933,0.0,0.0,0.0,14.5876550674438,0.0,7.24288654327393,0.0,0.0,2.80291223526001,0.0,0.0,0.662005066871643,9.79196166992188,370.079986572266,2.47151970863342,0.342368513345718,10.2446041107178,17.654426574707,-0.0140093760564923,5.9508228302002,79.7020263671875,3.17896270751953,4.23353624343872,-0.11138341575861,35.613899230957,79.8440246582031,2.99182367324829,-0.0686454325914383,0.998959422111511 +InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,-0.228164657950401,0.0,0.25,3.96540641784668,10.6995363235474,0.0,4.24264049530029,0.0,0.0,2.35380864143372,62.6800003051758,2.0,0.865123093128204,3.29388976097107,201.070007324219,0.171335071325302,0.436678647994995,1.9916273355484,2.9832911491394,-0.261816471815109,1.84061539173126,47.1749382019043,4.34911251068115,0.98825889825821,0.110318750143051,27.6350154876709,75.3890151977539,3.46349477767944,0.0260087978094816,2.48828125 +InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,-0.000287080794805661,0.0,0.0,6.08364343643188,4.44378232955933,0.0,0.0,0.0,0.0,0.288675129413605,17.0699996948242,1.0,0.316327929496765,1.4112309217453,247.009994506836,0.0360843911767006,0.119860500097275,0.144337564706802,0.153093114495277,-0.0240863692015409,0.632392168045044,7.77446889877319,2.34375,0.0721687823534012,-0.0319590643048286,7.33209180831909,8.66418361663818,0.102062076330185,-0.00359773938544095,1.5 +InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,0.163497358560562,0.0,0.0,14.0052347183228,12.2043514251709,0.5,3.5395290851593,0.0,1.0,1.52712869644165,,0.0,0.682415127754211,3.83358073234558,834.049987792969,0.0793963372707367,0.331310391426086,1.61544716358185,2.35777282714844,-0.172481164336205,1.79920256137848,32.7092437744141,7.2664361000061,0.89597338438034,0.098351038992405,27.5303554534912,40.7556800842285,0.695698022842407,-0.173962950706482,3.44047069549561 +InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,-0.139303356409073,0.0,0.0,8.35640335083008,14.9575386047363,0.0,3.51675915718079,0.200000002980232,0.0,1.42194581031799,,1.0,0.705152750015259,3.99408674240112,1258.07995605469,0.101916909217834,0.550151169300079,1.40104818344116,2.21787714958191,-0.374109864234924,1.4424055814743,48.767162322998,9.474609375,0.88371878862381,0.164148956537247,32.1809692382812,47.1983489990234,0.81125545501709,-0.0434444472193718,5.5 +InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,0.445042312145233,0.0,0.0,12.8536071777344,16.233736038208,0.5,7.73351860046387,0.918299555778503,0.0,1.41611611843109,103.559997558594,1.0,0.687534928321838,3.87170839309692,1531.07995605469,0.0640665143728256,0.930115342140198,1.00851500034332,1.31220436096191,-0.572204411029816,1.62496542930603,34.9523086547852,12.8888893127441,0.768447875976562,0.297173351049423,35.8197555541992,47.7287712097168,0.481433391571045,-0.53482460975647,6.99768590927124 +InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,-0.00077779171988368,0.0,0.0,4.30137777328491,13.9631786346436,0.5,3.87917613983154,0.0,1.0,2.52648544311523,,0.0,0.829162299633026,3.90527963638306,1429.06005859375,0.100718222558498,0.286580473184586,2.17145109176636,2.46755790710449,-0.148392304778099,1.54092633724213,38.2799415588379,7.05078125,0.964818298816681,-0.0119691276922822,27.4264812469482,42.0220375061035,2.02014660835266,0.024682080373168,4.48753452301025 +InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,-0.100691109895706,0.0,0.5,0.0,8.28170585632324,0.0,8.09800910949707,0.0,1.0,1.28246867656708,,1.0,0.556543111801147,2.40994381904602,100.069999694824,0.0625963509082794,0.413994669914246,1.38045263290405,1.5317987203598,-0.145025447010994,0.694724321365356,38.4071731567383,4.02216053009033,0.287960469722748,-0.121415629982948,20.017951965332,33.4705390930176,0.58396053314209,0.113941840827465,2.08333325386047 +InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,-0.199142158031464,0.0,0.25,3.96540641784668,11.1137495040894,0.0,4.24264049530029,0.0,0.0,2.35380864143372,62.6800003051758,2.0,0.860360383987427,4.03246784210205,385.070007324219,0.278502225875854,0.43500217795372,2.3341372013092,3.6075336933136,-0.228622242808342,2.48183035850525,47.1749382019043,4.34911251068115,1.46552443504333,0.0984530672430992,27.6350154876709,75.3890151977539,3.56898164749146,-0.0228299684822559,2.48828125 +InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,0.015094724483788,0.0,0.100000001490116,4.71541213989258,15.0132293701172,0.0,8.03254318237305,0.0,2.0,2.60959553718567,40.4599990844727,0.0,0.706227779388428,4.74245452880859,2198.02001953125,0.073350615799427,0.110232055187225,3.18396806716919,3.48615097999573,-0.0408682525157928,1.95373404026031,24.5489387512207,7.48611116409302,1.36320388317108,-0.00921308621764183,24.6641845703125,37.328369140625,1.78978300094604,-0.00650922022759914,4.15879011154175 +InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,-0.0288224350661039,0.0,1.85661208629608,11.7611560821533,18.5999393463135,0.965489387512207,14.1615562438965,0.686807036399841,2.0,2.54052472114563,155.050003051758,4.0,0.863641321659088,5.14262294769287,1876.11999511719,0.132100954651833,0.542315006256104,1.63616645336151,2.03839635848999,-0.156027793884277,2.27375292778015,43.2212219238281,13.3752069473267,1.21420633792877,-0.0739272758364677,43.8993301391602,62.2516403198242,0.811091959476471,-0.0905019268393517,7.15856647491455 +InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,0.00793385040014982,0.0,0.0,9.83856391906738,13.136905670166,0.5,1.65096366405487,0.0,1.0,1.64893853664398,,0.0,0.823738873004913,4.1069598197937,1384.06005859375,0.086346834897995,0.297450453042984,1.6217337846756,2.57488942146301,-0.144292622804642,1.8343311548233,37.2799415588379,7.31985712051392,1.2023104429245,-0.0125471195206046,26.4264812469482,39.1879425048828,0.931535124778748,0.0031556102912873,4.25 +InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,0.00658525573089719,0.0,0.0,1.65096366405487,8.31315803527832,0.0,1.65096366405487,0.0,1.0,1.98176753520966,20.2299995422363,0.0,0.741685152053833,2.11644005775452,493.019989013672,0.0500636547803879,0.0887349471449852,1.60304808616638,1.46831023693085,-0.0199520103633404,0.84147435426712,20.4872226715088,3.3950617313385,0.353064090013504,-0.045547753572464,14.2838296890259,22.5676593780518,1.56154644489288,0.0203751716762781,2.49307489395142 +InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,-0.327122509479523,,0.200000002980232,4.75757694244385,9.35660743713379,0.0,3.96540641784668,1.26491105556488,,0.743570029735565,52.5999984741211,,0.728590309619904,1.91775572299957,660.039978027344,0.0277777779847383,0.545748293399811,0.505391359329224,0.676681220531464,-0.363224506378174,0.739975929260254,19.0978755950928,7.34999990463257,0.347360581159592,0.191436752676964,17.9925518035889,23.5414905548096,0.227670907974243,-0.029384208843112,4.07679986953735 +InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,-0.00785452965646982,0.0,0.5,0.908560276031494,9.02719783782959,0.0,3.87917613983154,0.666666686534882,1.0,1.28202176094055,46.5299987792969,1.0,0.782510221004486,2.34347581863403,179.059997558594,0.0793735086917877,0.462374329566956,1.16525530815125,1.13314759731293,-0.165841609239578,0.911625981330872,39.4616661071777,5.18559551239014,0.406637728214264,-0.205116018652916,21.1835803985596,33.1453514099121,0.614465534687042,0.18231463432312,3.59183669090271 +InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,-0.0363313965499401,0.0,0.0,1.0,6.25521373748779,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.66730785369873,1.46155202388763,319.019989013672,0.0,0.164992839097977,1.06066012382507,1.55622899532318,-0.106648869812489,0.0,15.0727415084839,2.34375,0.0,-0.0220172274857759,8.6164779663086,10.1179227828979,2.20710682868958,0.0825010687112808,6.0 +InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.0386367365717888,0.0,0.5,3.53277564048767,7.78435516357422,0.0,2.40685200691223,0.666666686534882,1.0,1.0618349313736,46.5299987792969,1.0,0.735978245735168,1.6918066740036,328.040008544922,0.0428372696042061,0.38379779458046,0.550152063369751,0.541674971580505,-0.153553768992424,0.564120888710022,23.0361614227295,5.02422142028809,0.28332856297493,-0.150664940476418,16.2801055908203,23.6704959869385,0.427579373121262,0.123567394912243,3.70370364189148 +InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,-0.165384143590927,,0.0,3.14734530448914,9.65008163452148,0.0,3.14734530448914,0.63245552778244,,1.96519804000854,51.0499992370605,,0.624947071075439,2.44751119613647,784.039978027344,0.190714806318283,0.422109037637711,1.08976674079895,1.63325119018555,-0.309886932373047,1.22671377658844,18.6833953857422,4.7039999961853,0.60541707277298,0.124199606478214,18.9928302764893,29.2060451507568,1.09919619560242,0.0409429334104061,2.83111119270325 +InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,0.00293182791210711,0.0,0.0,13.9952611923218,10.7063150405884,0.0,4.24264049530029,0.0,0.0,0.970227897167206,20.3099994659424,1.0,0.681207716464996,2.95353531837463,990.02001953125,0.0370370373129845,0.207722350955009,1.02157700061798,1.30304384231567,-0.12873138487339,1.42042076587677,19.1344566345215,6.96320009231567,0.662008166313171,0.0487277060747147,19.8306484222412,26.0517425537109,0.540930271148682,-0.024456487968564,3.75 +InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.000889695598743856,0.0,0.0,7.73231601715088,6.24855852127075,0.0,0.5,0.0,0.0,0.61237245798111,26.0200004577637,0.0,0.765105187892914,1.40050220489502,439.010009765625,0.0226804614067078,0.0299612805247307,0.321975260972977,0.439826399087906,-0.00714539038017392,0.564235091209412,10.3599882125854,4.0,0.214650183916092,-0.0102679599076509,10.1661853790283,12.3323707580566,0.353553384542465,0.0014676081482321,3.11111116409302 +InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,0.00548312906175852,0.0,0.0,19.1707859039307,21.8660202026367,0.0,3.01175236701965,0.5,0.0,2.74146008491516,26.2999992370605,1.0,0.676844000816345,5.81564903259277,4569.02001953125,0.158098042011261,0.286501944065094,2.71184825897217,3.53364133834839,-0.205071851611137,1.98293280601501,34.5489387512207,16.6316928863525,1.41013729572296,0.116259053349495,33.9962768554688,44.4386520385742,1.89205646514893,-0.0611844472587109,13.0375738143921 +InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0627093464136124,0.0,0.94494080543518,3.96540641784668,6.38743495941162,0.0,2.38110160827637,0.0,1.0,1.54011297225952,71.620002746582,2.0,0.659144639968872,2.35721158981323,192.050003051758,0.182958841323853,0.272041648626328,1.03281950950623,1.45228886604309,-0.165845021605492,0.994844377040863,20.8111476898193,2.75,0.430215120315552,0.149628207087517,22.3943252563477,28.7728691101074,0.542526960372925,-0.182315424084663,1.33136093616486 +InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.161904260516167,0.0,0.5,1.0,8.18619728088379,0.0,6.08364343643188,0.5,1.0,1.05193173885345,46.5299987792969,1.0,0.77512526512146,2.08938550949097,205.050003051758,0.0661673992872238,0.414149522781372,0.953509449958801,1.27276432514191,-0.179846987128258,0.856650769710541,30.7489147186279,4.48148155212402,0.244910433888435,0.0126771638169885,18.2318420410156,27.9097862243652,0.486501425504684,-0.167819365859032,2.26843094825745 +InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,-0.0170368682593107,0.0,0.25,8.3165111541748,14.4681510925293,0.0,7.13593721389771,0.400000005960464,0.0,1.08251559734344,,2.0,0.747515738010406,5.69771766662598,2038.05004882812,0.170400381088257,0.385847330093384,1.58955371379852,2.61138033866882,-0.0798235014081001,3.5913724899292,30.8111476898193,9.33333301544189,1.98993325233459,-0.050405390560627,28.0554981231689,35.8306770324707,0.628559231758118,-0.134456500411034,4.99671268463135 +InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,-0.0779722630977631,0.0,0.200000002980232,1.0,3.94355487823486,1.0,0.333333343267441,0.0,2.0,0.577350258827209,,0.0,0.529770731925964,0.6363884806633,88.0400009155273,0.01490711979568,0.198094815015793,0.118306443095207,0.088967464864254,-0.0912953838706017,0.185819894075394,10.2689142227173,2.51999998092651,0.0298142395913601,-0.0210751444101334,9.35654258728027,12.4358568191528,0.115470051765442,0.0631899237632751,1.79999995231628 +InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,-0.0330193378031254,0.0,0.0,3.24283146858215,10.4247560501099,0.0,3.30192732810974,0.0,0.0,1.94968259334564,,0.0,0.804174184799194,2.76106548309326,985.02001953125,0.108837112784386,0.221784844994545,1.29027354717255,2.10364699363708,-0.0921007469296455,1.34949052333832,17.1344566345215,4.7039999961853,0.802255868911743,-0.0378637462854385,17.9965553283691,26.8272018432617,1.18406677246094,0.0082508884370327,2.83111119270325 +InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,-0.00165700307115912,0.0,0.0,3.92513632774353,11.2944574356079,0.333333343267441,3.92513632774353,0.0,0.0,2.36467933654785,,1.0,0.694987177848816,3.57219219207764,776.080017089844,0.0933028012514114,0.594916343688965,1.52401638031006,1.81097424030304,-0.272082686424255,1.37162125110626,34.0733184814453,6.40582704544067,0.754760503768921,-0.108447074890137,26.2200984954834,43.5361862182617,0.707448959350586,0.0903846770524979,3.62130188941956 +InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,-0.000936301541514695,0.0,0.0,8.59684944152832,14.0835390090942,0.5,2.18224716186523,0.0,0.0,1.66026616096497,,0.0,0.714452743530273,4.4887170791626,1563.06994628906,0.173508182168007,0.54921168088913,1.63130581378937,2.62685322761536,-0.318835407495499,2.03283381462097,40.0544090270996,7.2664361000061,1.43963015079498,-0.0384028926491737,30.4227561950684,46.2907791137695,0.899398744106293,0.102309867739677,3.75308632850647 +InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.0234984494745731,0.0,0.333333343267441,8.69190216064453,13.7276496887207,0.0,3.91424512863159,0.81649661064148,1.0,2.07462286949158,46.5299987792969,1.0,0.707413196563721,3.66609668731689,1059.05004882812,0.0907718539237976,0.423472315073013,1.61715066432953,1.91883623600006,-0.185796201229095,1.64509081840515,39.7489128112793,7.71349859237671,0.989488005638123,-0.103609539568424,28.2318420410156,43.906063079834,1.05220520496368,0.134018659591675,4.30839014053345 +InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0607315376400948,,0.0,6.41050004959106,11.9580812454224,0.0,3.30192732810974,0.25,,0.816229462623596,29.5400009155273,,0.773344218730927,3.13706588745117,1138.0400390625,0.0447789765894413,0.433464467525482,1.07702970504761,1.65428960323334,-0.272866606712341,1.4793416261673,27.6216793060303,8.22684288024902,0.801738023757935,0.0924912318587303,21.446569442749,26.8893165588379,0.403632521629333,-0.09268007427454,3.99583768844604 +InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,0.173172414302826,0.0,0.25,1.79389321804047,11.4706544876099,0.0,3.78929138183594,0.0,0.0,2.44306230545044,,2.0,0.818414568901062,4.51534080505371,655.049987792969,0.951298296451569,0.344547629356384,3.17748928070068,3.86199474334717,-0.163417145609856,1.74781429767609,35.3344345092773,3.76470589637756,1.05126416683197,0.133929923176765,25.0662136077881,41.242805480957,1.73357236385345,-0.233697444200516,1.59933364391327 +InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0142642995342612,0.0,0.0,1.0,13.3240051269531,0.0,5.08567523956299,0.0,0.0,2.61046195030212,0.0,0.0,0.558619022369385,8.60579872131348,304.070007324219,2.18948459625244,0.302197933197021,9.21094512939453,16.0753898620605,-0.00938520021736622,4.82770586013794,70.9892730712891,2.93877553939819,3.05369520187378,-0.0841009095311165,32.6621627807617,73.9405517578125,2.70293641090393,-0.153267174959183,0.900890529155731 +InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,-0.0368339642882347,0.0,0.5,1.65096366405487,8.84089851379395,0.0,3.87917613983154,0.666666686534882,1.0,1.26007962226868,46.5299987792969,1.0,0.953249633312225,2.07590556144714,302.049987792969,0.0643754005432129,0.414854943752289,0.849579513072968,0.92309421300888,-0.15866807103157,0.750403881072998,31.7489147186279,5.18559551239014,0.359954923391342,-0.177628308534622,19.2318420410156,29.5739707946777,0.582126975059509,0.185659170150757,3.59183669090271 +InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,-0.0573898293077946,0.0,0.0,0.0,5.68328142166138,1.0,0.333333343267441,0.0,0.0,0.81649661064148,149.360000610352,0.0,0.445820510387421,0.522910177707672,113.059997558594,0.0,0.127752795815468,0.167705103754997,0.0838525518774986,-0.081574983894825,0.211977556347847,21.6954574584961,3.9375,0.0,-0.00648657139390707,11.3642997741699,17.5062026977539,0.335410207509995,0.0625286996364594,7.19999980926514 +InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,0.259362131357193,0.0,2.57018876075745,7.85652256011963,41.5266075134277,0.0,0.0,7.85780143737793,5.0,7.14507865905762,,3.0,,14.0400400161743,18210.1796875,0.257648050785065,2.41405749320984,7.03544282913208,10.2175445556641,-1.02771043777466,6.7848014831543,79.5259628295898,25.0956726074219,4.0680136680603,-0.511655390262604,78.1329498291016,120.710205078125,3.93277454376221,0.242509827017784,14.5880489349365 +InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,0.10186567902565,0.0,0.142857149243355,4.98904466629028,10.6406850814819,0.0,2.40685200691223,1.06904494762421,0.0,0.804737865924835,,2.0,0.761473953723907,2.08288264274597,919.049987792969,0.0215165745466948,0.642045915126801,0.430390179157257,0.451420277357101,-0.395910680294037,0.748760044574738,21.4578647613525,8.99173545837402,0.382964849472046,0.0619498901069164,20.3249225616455,26.0400447845459,0.231216385960579,0.0142170591279864,5.68047332763672 +InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,0.246673852205276,0.0,0.0,0.819827675819397,7.6180419921875,1.5,4.38093566894531,0.0,0.0,1.0157356262207,,0.0,0.836702227592468,1.93553447723389,547.059997558594,0.0930871739983559,0.36295560002327,0.62560361623764,0.734743475914001,-0.150970920920372,0.659703195095062,16.1599273681641,4.24489784240723,0.368951231241226,0.119083762168884,16.4956665039062,20.9632377624512,0.436728298664093,-0.367018163204193,2.53439998626709 +InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,-0.143466517329216,0.0,0.16666667163372,13.6295986175537,33.7061424255371,0.0,34.8324012756348,1.70726346969604,0.0,3.81543040275574,,2.0,0.838832795619965,14.7712125778198,13732.099609375,0.919857561588287,1.50054204463959,6.30499792098999,10.1143884658813,-0.788875102996826,8.87255191802979,59.330207824707,18.5077667236328,6.41000366210938,-0.119252011179924,62.8120269775391,92.1873321533203,2.58977150917053,0.304907441139221,9.10374546051025 +InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,-0.17551426589489,0.0,0.0,12.5511426925659,15.5228118896484,0.0,4.77054214477539,0.534522473812103,0.0,2.71531772613525,59.3199996948242,1.0,0.530386328697205,5.60309886932373,1951.0400390625,0.560620844364166,0.502260327339172,4.26772594451904,3.899409532547,-0.24014288187027,1.51287472248077,28.6833953857422,8.16326522827148,0.737823605537415,-0.0226655192673206,29.8266448974609,42.5973892211914,2.06621527671814,0.0870278626680374,4.37950420379639 +InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0678894370794296,0.0,0.0,2.94168281555176,6.44705104827881,0.0,2.38110160827637,0.0,0.0,0.607487261295319,23.7900009155273,0.0,0.664060056209564,1.7045065164566,79.0299987792969,0.0665826052427292,0.156838670372963,0.75816535949707,0.971701979637146,-0.0218074358999729,0.433317959308624,25.7854957580566,3.40828394889832,0.216540738940239,-0.0151198050007224,14.0696601867676,20.9731349945068,0.389826834201813,-0.108632676303387,1.75 +InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0828616917133331,0.0,0.0,1.88988161087036,13.4745693206787,0.0,7.38313722610474,0.0,0.0,2.68646693229675,0.0,0.0,0.616876184940338,9.41585636138916,535.059997558594,2.54049110412598,0.254131346940994,9.48432064056396,16.9049129486084,-0.00357348960824311,5.89081382751465,64.2765197753906,2.86127543449402,4.16053533554077,-0.103815689682961,32.7104225158691,74.0370788574219,2.75688409805298,-0.12751305103302,0.855424344539642 +InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.178751662373543,0.0,0.0,1.65096366405487,9.48421573638916,0.333333343267441,5.77347040176392,0.0,0.0,1.24401688575745,,1.0,0.883607804775238,4.03639268875122,319.049987792969,0.280443072319031,0.312437683343887,1.4838535785675,2.09020113945007,-0.164254426956177,2.00973010063171,28.7499504089355,3.78559994697571,1.21293890476227,-0.00729036005213857,24.6759738922119,44.8041610717773,0.875813603401184,-0.105811543762684,1.8512396812439 +InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,5.6391658782959,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.515992939472198,0.0,4.03000020980835,0.0,0.113729648292065,0.0,0.0,-0.084744393825531,0.0,98.2289352416992,1.33333337306976,0.0,0.0278795715421438,16.2570877075195,83.5319900512695,2.5250928401947,0.0, +InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.28693875670433,0.0,0.0,0.0,9.39012813568115,4.0612621307373,2.38110160827637,0.0,0.0,1.10517168045044,,0.0,0.866917252540588,1.68543088436127,718.059997558594,0.0365953594446182,0.360783010721207,0.485017627477646,0.697168111801147,-0.337742358446121,0.682373344898224,23.5126934051514,5.77777767181396,0.463609933853149,0.359437346458435,17.6135902404785,25.9030170440674,0.533665716648102,-0.39618182182312,4.3878116607666 +InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,0.0553606562316418,0.0,0.0,8.69190216064453,13.9143295288086,0.0,3.34162521362305,0.0,0.0,2.20383214950562,18.4599990844727,0.0,0.67983466386795,3.88025116920471,949.049987792969,0.054755475372076,0.43133157491684,2.23351287841797,3.58294439315796,-0.241818204522133,1.80698800086975,45.687198638916,7.51300716400146,0.958912312984467,-0.00276222778484225,29.1835803985596,61.3218421936035,2.2430944442749,0.0342177674174309,4.48753452301025 +InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.0778457894921303,0.0,0.0,0.0,13.8828172683716,0.0,12.9486093521118,0.0,0.0,2.89746475219727,12.5299997329712,0.0,0.68558406829834,10.0797109603882,619.070007324219,3.18710446357727,0.419459044933319,9.88798713684082,17.6573753356934,-0.074646882712841,6.72481441497803,66.0509872436523,2.68698358535767,5.05574607849121,-0.100369319319725,35.3746070861816,76.7012634277344,2.91401886940002,-0.0783612951636314,0.79778391122818 +InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,-0.0363313965499401,0.0,0.0,1.0,6.25521373748779,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.66730785369873,1.46155202388763,319.019989013672,0.0,0.164992839097977,1.06066012382507,1.55622899532318,-0.106648869812489,0.0,15.0727415084839,2.34375,0.0,-0.0220172274857759,8.6164779663086,10.1179227828979,2.20710682868958,0.0825010687112808,6.0 +InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,-0.00669821258634329,0.0,0.0,8.68816184997559,8.529953956604,0.0,0.0,0.0,0.0,0.402368932962418,,1.0,0.731394648551941,2.9258987903595,709.030029296875,0.0,0.208221346139908,0.577858865261078,0.825392305850983,-0.177005678415298,1.43685436248779,19.2622108459473,5.61224508285522,0.983522832393646,0.144118443131447,16.1702175140381,21.2254848480225,0.223606795072556,-0.0687424167990685,3.515625 +InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,0.544021427631378,0.0,0.0,3.34538722038269,15.1410646438599,0.333333343267441,5.9316611289978,0.75,0.0,1.83119428157806,,1.0,0.778353750705719,5.20592308044434,2257.06005859375,0.113803200423717,0.602609217166901,2.90659403800964,3.50545406341553,-0.282973170280457,1.62491834163666,27.8178520202637,9.08734703063965,0.915609657764435,0.0534510537981987,28.0445728302002,39.2625007629395,1.21936345100403,-0.342015713453293,4.60117721557617 +InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.00995975360274315,0.0,0.25,5.75488233566284,15.6354246139526,0.0,6.38240623474121,0.400000005960464,0.0,1.24198162555695,80.6999969482422,2.0,0.963180243968964,5.01460123062134,1895.06005859375,0.0730204954743385,0.419388145208359,1.61959934234619,2.58987092971802,-0.0960025191307068,2.14187836647034,39.5239028930664,11.5362663269043,1.45473980903625,-0.0349220894277096,30.0072345733643,38.4522018432617,0.999350070953369,-0.184261217713356,7.18367338180542 +InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,-0.119259305298328,0.0,0.0,10.4750785827637,15.0770893096924,0.0,2.10257887840271,1.10520946979523,0.0,2.33649563789368,63.9700012207031,1.0,0.849436104297638,4.49201726913452,2049.05004882812,0.0932705029845238,0.485722661018372,1.88816690444946,2.16108584403992,-0.362083852291107,2.13424253463745,33.2256278991699,9.62975788116455,1.12639367580414,0.186341911554337,33.9975662231445,41.987621307373,1.65282416343689,-0.0424199961125851,6.68244552612305 +InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,0.0664825364947319,1.0,0.0,2.67153358459473,14.8877849578857,0.0,7.13593721389771,0.759835660457611,0.0,2.05425262451172,,1.0,0.895379424095154,5.73694658279419,1059.07995605469,0.0788334086537361,0.690035998821259,2.48740100860596,3.54669260978699,-0.507993102073669,1.95054578781128,45.3632659912109,7.71349859237671,1.23035418987274,0.295601844787598,40.1349906921387,55.0638046264648,1.42041003704071,-0.150184988975525,4.30839014053345 +InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,-0.0925586894154549,0.0,0.0,5.89623022079468,14.4482574462891,0.0,6.3105092048645,0.854574024677277,0.0,1.7057853937149,70.7900009155273,1.0,0.893957853317261,3.52623510360718,1336.06994628906,0.107756264507771,0.81884217262268,0.999328017234802,1.17059195041656,-0.504295825958252,1.45859563350677,36.9450874328613,9.27392292022705,0.694022119045258,0.0549070164561272,32.2729339599609,47.5447273254395,0.651771724224091,0.113902553915977,5.48960304260254 +InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,-0.0619923993945122,0.0,0.0,10.9025850296021,13.0224313735962,0.0,4.25141477584839,0.0,0.0,1.31061720848083,,0.0,0.675817728042603,4.99063062667847,1384.03002929688,0.196149662137032,0.172241374850273,2.30971956253052,2.67976403236389,-0.105069108307362,2.78763628005981,26.847728729248,6.40582704544067,1.88708662986755,-0.0434490218758583,26.3366813659668,38.8424377441406,1.00248289108276,0.114865086972713,3.12244892120361 +InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,0.14710733294487,0.0,0.0,10.734148979187,20.0422172546387,0.125,21.5527992248535,0.534522473812103,0.0,2.02921557426453,,1.0,0.785512566566467,6.05711126327515,3568.05004882812,0.174879387021065,0.49361190199852,2.23819994926453,3.29401206970215,-0.286703169345856,3.44843506813049,36.043384552002,11.8231449127197,2.15418767929077,0.0766535773873329,38.3251991271973,55.0962257385254,0.98686808347702,-0.0742662027478218,5.55555534362793 +InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.0252142790704966,1.0,0.0,1.65096366405487,12.2479257583618,0.0,1.65096366405487,0.0,0.0,1.53326976299286,94.8899993896484,0.0,0.916809499263763,5.3755087852478,721.059997558594,0.0633399710059166,0.433395177125931,2.65207195281982,2.82376384735107,-0.390625298023224,1.41643667221069,36.2293281555176,6.07438039779663,0.955671787261963,0.355043709278107,33.5265502929688,40.7328796386719,1.30202662944794,-0.244541853666306,3.76923084259033 +InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,-0.0509975180029869,0.0,0.0,3.30192732810974,3.62589764595032,0.0,0.0,0.333333343267441,0.0,0.20412415266037,30.2099990844727,1.0,,0.659336924552917,79.0199966430664,0.00925925932824612,0.315179973840714,0.106345199048519,0.100116394460201,-0.123790875077248,0.084078885614872,8.54893779754639,2.34375,0.0185185186564922,-0.113162949681282,7.99627590179443,9.32836818695068,0.0680413842201233,0.13036136329174,1.1851851940155 +InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,-0.169190511107445,0.0,0.0,0.0,13.7322540283203,0.0,10.3828754425049,0.0,0.0,2.81774926185608,,0.0,0.609761774539948,9.29954814910889,370.079986572266,2.98768639564514,0.476218432188034,9.6491298675537,17.0198230743408,-0.0604964196681976,5.76122808456421,72.7637405395508,2.72000002861023,3.93559432029724,-0.0944367721676826,35.3263473510742,76.604736328125,2.86007118225098,-0.0868241041898727,0.83044981956482 +InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,-0.0129277408123016,0.0,0.0,1.5,6.8998122215271,0.0,0.5,0.0,0.0,1.78445708751678,17.0699996948242,1.0,0.649446964263916,1.81756365299225,486.010009765625,0.122984565794468,0.124263778328896,1.14101088047028,2.11472511291504,-0.0354303121566772,0.580510377883911,10.7744693756104,2.55999994277954,0.415213376283646,-0.0288949124515057,10.3320922851562,15.6641836166382,1.49456429481506,0.0151210743933916,2.28571438789368 +InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,-0.0266120228916407,0.0,0.0,3.30192732810974,5.29499959945679,0.0,0.333333343267441,0.0,0.0,0.492799282073975,35.25,0.0,0.791590929031372,1.11580193042755,252.020004272461,0.027377737686038,0.165842816233635,0.257719904184341,0.228162154555321,-0.0894230082631111,0.368831038475037,10.1344566345215,3.23966932296753,0.133322894573212,0.00474289432168007,9.8303689956665,11.9965543746948,0.164266422390938,0.000949233944993466,2.0 +InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,0.043993778526783,1.0,0.111111111938953,2.94168281555176,11.568244934082,0.0,0.0,0.942809045314789,1.0,1.215451836586,128.529998779297,1.0,0.66236400604248,4.6453914642334,849.080017089844,0.0,0.619730472564697,1.0506591796875,1.03830122947693,-0.526826977729797,2.16668128967285,37.3637847900391,9.0740737915039,1.51986491680145,0.434124976396561,34.5287055969238,38.7902221679688,0.527374505996704,-0.296094715595245,7.86419773101807 +InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.018142132088542,0.0,1.77920365333557,0.0,29.5560646057129,0.0,9.47722816467285,0.0,2.0,5.20675182342529,135.220001220703,4.0,0.552463829517365,9.73105144500732,6959.10986328125,0.170461356639862,0.655428171157837,3.86987400054932,4.62934112548828,-0.405217409133911,4.62295722961426,67.9822845458984,18.5562133789062,2.68895220756531,0.0900684148073196,74.1736373901367,92.9803619384766,2.14458537101746,0.00338905141688883,11.2753019332886 +InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,-0.0518928803503513,1.0,1.44224953651428,1.0,6.45099401473999,0.0,1.0,0.0,2.0,2.12969565391541,110.430000305176,2.0,0.824596881866455,1.44459998607635,374.059997558594,0.0,0.424832373857498,0.600189387798309,0.415953755378723,-0.145805135369301,0.470166146755219,20.1082782745361,4.13265323638916,0.153764322400093,-0.0699492841959,18.8585510253906,19.4526996612549,0.78572165966034,0.0819326117634773,6.40000009536743 +InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,0.00487554026767612,0.0,0.0,0.0,13.8304109573364,0.0,15.1073951721191,0.0,0.0,3.24059462547302,,0.0,,11.8798761367798,682.070007324219,4.93665933609009,0.448498070240021,12.5450944900513,24.64528465271,-0.0744523406028748,9.60616397857666,66.0509872436523,2.16659736633301,8.11858654022217,-0.0909023880958557,36.3746070861816,83.6529998779297,3.49854326248169,-0.083433449268341,0.556454539299011 +InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,-0.0138701153919101,0.0,0.0,6.28816270828247,5.85852861404419,0.0,2.38110160827637,0.0,1.0,0.538451671600342,,0.0,0.845885992050171,1.6114194393158,251.020004272461,0.0585863515734673,0.139180034399033,0.427669137716293,0.560443699359894,-0.0531811341643333,0.688445866107941,12.1344566345215,3.1640625,0.288767278194427,-0.05316162109375,12.6644620895386,17.1627388000488,0.203784748911858,0.0537345707416534,1.451247215271 +InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,0.001594407716766,0.0,0.0,9.3908166885376,17.5257148742676,0.0,3.14734530448914,0.63245552778244,0.0,2.35205149650574,,1.0,0.828975439071655,5.25954675674438,2831.06005859375,0.190714806318283,0.504750072956085,1.98592889308929,2.76845836639404,-0.359530836343765,2.75987672805786,35.1711349487305,10.518627166748,1.45630633831024,0.168061748147011,33.5521278381348,48.5775451660156,1.64336168766022,-0.08365797996521,6.84297513961792 +InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,-0.283496201038361,0.0,0.0,14.9108333587646,14.9741163253784,0.0,3.30192732810974,0.0,0.0,0.666666686534882,46.1500015258789,0.0,0.830688774585724,3.85796165466309,2473.05004882812,0.0733043998479843,0.837394177913666,0.736499011516571,1.02304577827454,-0.519023835659027,1.64000129699707,27.8723449707031,12.3688888549805,0.97466778755188,-0.0902837142348289,28.3209190368652,34.0953903198242,0.321975260972977,0.398305952548981,7.42439746856689 +InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,0.122402802109718,0.0,0.16666667163372,1.44224953651428,14.232816696167,0.0,9.35554885864258,0.70710676908493,0.0,2.4996120929718,43.3699989318848,2.0,0.69714480638504,4.78406667709351,1939.03002929688,0.700114965438843,0.401483088731766,2.7825973033905,3.17688488960266,-0.188872843980789,2.0194628238678,24.3234062194824,6.85714292526245,0.970782160758972,0.0511606745421886,24.3283672332764,34.7670211791992,1.81525766849518,-0.138853892683983,3.75308632850647 +InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,-0.301689743995667,0.0,0.090909093618393,4.58965730667114,15.6244707107544,0.142857149243355,0.200000002980232,0.0,2.0,3.30108642578125,,0.0,0.753067851066589,4.21295833587646,834.119995117188,0.0577350258827209,0.807415962219238,3.22429609298706,4.90218544006348,-0.551313102245331,2.07146501541138,71.2654113769531,8.203125,0.90849369764328,-0.0600395575165749,36.0364608764648,93.1433334350586,4.0584545135498,0.464929014444351,5.86419773101807 +InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,-0.14921361207962,1.0,0.5,7.54321908950806,16.746898651123,0.0,0.47247040271759,0.571428596973419,0.0,2.93808770179749,140.210006713867,2.0,0.83577811717987,8.74738883972168,1703.08996582031,0.0278125647455454,0.473808616399765,4.39034080505371,8.5475435256958,-0.322112530469894,4.06097221374512,50.4915390014648,9.474609375,2.92942762374878,0.221353486180305,51.0366020202637,64.7498016357422,3.12832951545715,-0.109405919909477,8.08080768585205 +InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,0.0,3.47489356994629,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.725713610649109,0.0,13.0200004577637,0.0,0.0571735762059689,0.0,0.0,-0.0317894145846367,0.0,19.4255065917969,1.33333337306976,0.0,0.00320262531749904,6.90347480773926,14.6162281036377,0.454568654298782,0.0, +InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.196705862879753,0.0,0.0,0.0,18.6067218780518,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.588476479053497,17.2899150848389,214.119995117188,13.5892601013184,0.602841317653656,23.7589130401611,53.3493461608887,0.102716021239758,13.7587175369263,114.553039550781,2.33333325386047,10.7297611236572,-0.126361042261124,49.4208488464355,133.881103515625,5.75434112548828,-0.694082379341125,0.478709995746613 +InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,-0.00128925079479814,1.0,0.0,8.99300861358643,14.117600440979,0.0,0.0,0.0,0.0,0.926776707172394,102.779998779297,1.0,0.968055427074432,8.5757703781128,1577.05004882812,0.0,0.161327794194221,4.35928630828857,6.61626863479614,-0.123489819467068,5.49900245666504,41.8081436157227,11.1111106872559,4.75669145584106,0.112704828381538,41.0994491577148,53.7983322143555,2.46598482131958,-0.0732213258743286,9.67901229858398 +InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,-0.00594064220786095,0.0,0.0,0.333333343267441,4.30806064605713,0.0,0.0,0.5,0.0,0.288675129413605,26.2999992370605,1.0,0.741032481193542,0.453263133764267,154.020004272461,0.0,0.272876739501953,0.0680413842201233,0.0580769516527653,-0.183973640203476,0.0589255653321743,8.54893779754639,4.16666650772095,0.0,0.0750105679035187,6.99627590179443,7.77074480056763,0.0481125228106976,-0.0217447988688946,3.83999991416931 +InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,0.0,0.333333343267441,1.0,2.30864071846008,0.0,0.0,0.0,2.0,0.0,40.4599990844727,0.0,0.55115020275116,0.100000001490116,69.0199966430664,0.0,0.19018229842186,0.0,0.0,-0.0475455746054649,0.0,5.54893827438354,3.0,0.0,-0.0950911492109299,3.66418385505676,2.66418385505676,0.0,0.0475455746054649,4.0 +InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,-0.178618982434273,0.0,0.650697648525238,5.08567523956299,13.122239112854,1.14471423625946,9.74804782867432,0.0,1.0,2.29106426239014,,2.0,0.787394285202026,4.36907386779785,1258.06005859375,0.170629993081093,0.537229537963867,2.66414952278137,2.55706739425659,-0.279238075017929,1.6502298116684,26.4033718109131,6.71883678436279,0.968025505542755,0.00550627941265702,26.99338722229,42.3460502624512,1.19766139984131,0.0419515334069729,3.2544379234314 +InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,0.460870683193207,0.0,0.25,6.08364343643188,11.3483715057373,0.0,2.67269611358643,0.0,0.0,1.36779630184174,,2.0,0.90916758775711,3.77502131462097,1375.06005859375,0.0866507217288017,0.514278054237366,1.4089457988739,1.9582142829895,-0.511246204376221,1.87325382232666,20.9888896942139,5.96982145309448,0.83457738161087,0.637030243873596,21.4922218322754,31.3461742401123,0.725150883197784,-0.697890937328339,2.96296286582947 +InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.0805032402276993,0.0,0.0,15.7085065841675,12.5803623199463,0.5,0.333333343267441,0.0,0.0,1.24692618846893,,0.0,0.533372223377228,4.01101112365723,1384.05004882812,0.0651501640677452,0.292600810527802,1.53884994983673,2.09057855606079,-0.134140655398369,1.83616948127747,29.1527061462402,7.85204076766968,1.13809013366699,-0.00453827995806932,24.308837890625,33.4543762207031,0.810895681381226,-0.0465527698397636,4.25 +InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,-0.14877849817276,,0.0,3.96540641784668,9.09767532348633,0.0,2.52506470680237,0.63245552778244,,1.03025674819946,51.0499992370605,,0.747979700565338,1.60436177253723,690.039978027344,0.0226804614067078,0.423531085252762,0.426767140626907,0.534531712532043,-0.318206131458282,0.661624610424042,17.6833953857422,6.55401659011841,0.280906409025192,0.129867836833,16.9928302764893,22.8739528656006,0.394378215074539,0.0344964899122715,4.57142877578735 +InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,-0.0547018684446812,0.0,0.333333343267441,7.31527996063232,10.9390554428101,0.0,6.9158091545105,0.81649661064148,1.0,1.59689211845398,46.5299987792969,1.0,0.810883283615112,3.69433355331421,682.039978027344,0.269987106323242,0.411497235298157,1.65993511676788,2.54178547859192,-0.200779139995575,2.05566787719727,29.0361614227295,5.080078125,1.22985076904297,-0.0584108382463455,24.2801055908203,38.3384017944336,0.749529123306274,0.111133985221386,2.0 +InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,0.0,0.5,0.0,3.19646215438843,0.0,0.0,0.0,1.0,0.40824830532074,37.2999992370605,1.0,0.514269709587097,0.342947721481323,29.0300006866455,0.0,0.270549327135086,0.0731925070285797,0.0,-0.091614805161953,0.0,14.2616920471191,2.25,0.0,-0.104217812418938,6.61592149734497,7.39039039611816,0.0645497217774391,0.0605579502880573,4.0 +InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,0.233944743871689,0.0,0.25,1.85314404964447,12.8779001235962,0.5,13.0013074874878,0.0,2.0,2.08661222457886,65.1800003051758,0.0,0.813540577888489,3.30300855636597,409.100006103516,0.0928361415863037,0.625495433807373,1.34640765190125,1.65519380569458,-0.258042871952057,1.0916188955307,47.7025985717773,8.58950614929199,0.558327436447144,0.100383542478085,32.5595397949219,51.3122634887695,0.730771243572235,-0.339187115430832,4.80340242385864 +InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,-0.2605941593647,0.0,1.62865054607391,1.0,3.86562442779541,0.0,0.333333343267441,0.0,2.0,0.81649661064148,74.5999984741211,2.0,0.611787557601929,0.368487298488617,65.0400009155273,0.0,0.396464765071869,0.0608580633997917,0.0304290316998959,-0.204484328627586,0.0609845854341984,11.0978765487671,3.9375,0.0,0.0623617954552174,8.32836818695068,10.8773059844971,0.105409257113934,0.0431462079286575,7.19999980926514 +InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,0.0640123710036278,0.0,0.25,7.36047554016113,21.3375396728516,0.0,16.0930500030518,0.0,1.0,2.45419096946716,73.120002746582,1.0,0.545230507850647,6.53256034851074,1246.07995605469,0.239813357591629,0.390258997678757,3.00793099403381,4.55041551589966,-0.127702385187149,3.13977861404419,268.971740722656,10.7448015213013,1.79381608963013,0.00400251802057028,56.198055267334,94.2851104736328,1.78852033615112,-0.118670113384724,5.88000011444092 +InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,-0.0265794824808836,0.0,0.0,13.929573059082,15.0677423477173,0.5,3.19322633743286,0.333333343267441,1.0,2.37289905548096,,0.0,0.802428185939789,4.37214756011963,2316.05004882812,0.0730766803026199,0.39281564950943,2.03912138938904,2.18894863128662,-0.226131230592728,1.80444812774658,27.6289024353027,8.79224395751953,0.994552254676819,-0.0373818501830101,29.1871910095215,41.5986442565918,1.82741415500641,0.0991633385419846,5.25848817825317 +InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,0.0328629799187183,0.0,4.14433002471924,14.1607027053833,22.1047954559326,2.06597971916199,17.2200527191162,0.0,5.0,4.69973373413086,235.630004882812,4.0,0.897014081478119,7.30266427993774,2634.14990234375,0.203464180231094,0.765377283096313,3.01424336433411,4.0197319984436,-0.25816535949707,3.46980285644531,62.6656799316406,13.7786178588867,1.96815633773804,-0.0866265818476677,67.0589599609375,85.9731903076172,1.59280776977539,-0.072742260992527,7.37240076065063 +InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,-0.0651848763227463,0.0,1.62865054607391,1.0,6.84278678894043,0.0,8.71337413787842,1.0,2.0,1.22222220897675,,2.0,0.645912230014801,2.84357500076294,420.049987792969,0.390577763319016,0.562406480312347,1.16286623477936,1.84171080589294,-0.202841833233833,1.4118937253952,16.8723449707031,3.2925169467926,0.658945024013519,0.0747957304120064,15.9925518035889,25.2056732177734,0.490309447050095,-0.230471298098564,1.42687273025513 +InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,0.123959191143513,0.0,0.0,9.50418376922607,12.9658279418945,0.125,6.93978643417358,0.333333343267441,1.0,1.44411730766296,,0.0,0.595234572887421,3.68491554260254,1654.0400390625,0.16661824285984,0.343532621860504,1.14926862716675,1.51838481426239,-0.121860705316067,1.87910950183868,24.268913269043,7.71349859237671,0.993622481822968,-0.151938214898109,25.6610164642334,35.8237571716309,0.755706489086151,0.0573077611625195,4.11033010482788 +InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,-0.223575279116631,0.0,0.0,14.6162824630737,12.4366445541382,0.0,1.25397157669067,0.646330416202545,1.0,0.901047587394714,60.2799987792969,0.0,0.83484035730362,2.68315649032593,1302.05004882812,0.0357750318944454,0.571014583110809,0.409591197967529,0.508373141288757,-0.386050939559937,1.04990708827972,25.4578647613525,10.7142858505249,0.460962653160095,0.124246083199978,25.6570148468018,32.7043228149414,0.244948968291283,0.0232594627887011,7.421875 +InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,-0.150588676333427,0.0,0.142857149243355,1.65096366405487,12.9813594818115,0.5,7.53310680389404,0.534522473812103,0.0,2.14877486228943,,2.0,0.82101422548294,4.02589321136475,1344.05004882812,0.157329797744751,0.53595107793808,2.62235641479492,2.48522448539734,-0.347445696592331,1.43291473388672,24.0433826446533,6.62993574142456,0.846795797348022,0.139837875962257,23.9931087493896,36.6813087463379,1.22873520851135,-0.0393577180802822,3.34710741043091 +InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,0.588702917098999,0.0,0.94494080543518,6.63197565078735,15.445704460144,3.63872194290161,4.09288930892944,0.412740916013718,1.0,3.88125324249268,,2.0,0.850269377231598,4.36311006546021,1645.13000488281,0.0823836997151375,0.932417511940002,1.56826853752136,2.12781453132629,-0.762904047966003,1.8994026184082,43.5317001342773,10.3469390869141,1.02089488506317,0.658267617225647,42.1333465576172,60.6787757873535,1.00482678413391,-0.63554322719574,7.98676729202271 +InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,-0.00718636950477958,0.0,0.0,0.333333343267441,8.23898410797119,0.0,3.30192732810974,0.0,0.0,0.804737865924835,18.4599990844727,0.0,0.758906960487366,2.0169792175293,268.040008544922,0.0642559081315994,0.366532981395721,0.86472499370575,1.02980756759644,-0.174161747097969,0.825921177864075,28.9744453430176,4.296875,0.273515462875366,-0.0576232820749283,17.2318420410156,25.1353168487549,0.445177972316742,0.0239135846495628,2.25 +InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,-0.0469579882919788,0.0,0.0,7.45430564880371,9.79407691955566,0.0,1.19055080413818,0.5,1.0,0.78147441148758,41.8199996948242,0.0,0.858007609844208,1.86692380905151,385.049987792969,0.043919637799263,0.396930009126663,0.370448738336563,0.448966205120087,-0.332251310348511,0.624105930328369,33.3344345092773,8.14404392242432,0.297938764095306,0.213571786880493,21.232120513916,27.4010753631592,0.304342657327652,-0.0671512931585312,6.36999988555908 +InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,0.000437161012087017,0.0,0.0,8.05471801757812,11.8190212249756,0.200000002980232,4.13085174560547,0.0,0.0,1.03125095367432,,0.0,0.7348792552948,3.08568215370178,682.049987792969,0.0841508135199547,0.26328906416893,1.04687249660492,1.46475899219513,-0.076519750058651,1.3208122253418,35.9199523925781,7.69526624679565,0.793059766292572,-0.0471463613212109,25.2875881195068,34.9699668884277,0.621722519397736,-0.0450176931917667,4.5 +InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,-0.0217030700296164,0.0,0.16666667163372,0.595275402069092,14.5595951080322,0.0,16.1332454681396,0.0,2.0,1.98477494716644,40.4599990844727,0.0,0.805894315242767,5.06316947937012,364.079986572266,0.164400517940521,0.291775077581406,2.87041640281677,3.54094767570496,-0.0473481863737106,2.09383940696716,68.8254623413086,6.62993574142456,1.20944762229919,-0.0542925596237183,34.3746070861816,57.7492179870605,1.22670710086823,-0.0322443544864655,3.34710741043091 +InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.926039040088654,0.0,2.00999999046326,0.0,0.118922658264637,0.0,0.0,-0.0594613291323185,0.0,2.35998797416687,0.0,0.0,0.0,1.16618525981903,0.0,0.0,0.0,0.0 +InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.125257968902588,1.0,0.0,1.47084140777588,11.6607990264893,0.0,0.0,0.0,0.0,0.926776707172394,110.959999084473,0.0,0.766610980033875,8.14529705047607,685.059997558594,0.0,0.324194967746735,3.29203581809998,5.67750644683838,-0.25776344537735,4.77620124816895,38.5826110839844,7.40816307067871,3.56829428672791,0.207857683300972,34.3139381408691,44.3260612487793,2.19089031219482,-0.19646829366684,6.12244892120361 +InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,-0.0441547483205795,0.0,1.44224953651428,1.88988161087036,12.3845481872559,0.0,4.13085174560547,0.0,0.0,3.13522124290466,71.5199966430664,4.0,0.869960129261017,2.94912719726562,863.099975585938,0.0383675172924995,0.468742489814758,1.25900554656982,1.68115901947021,-0.213988929986954,1.43785881996155,31.6839733123779,8.39273357391357,0.70361715555191,0.039333138614893,27.7901458740234,44.4582748413086,0.838813781738281,0.091245673596859,5.5 +InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0149754844605923,1.0,0.0,0.0,5.28974771499634,0.0,0.0,0.5,0.0,1.20710682868958,87.4300003051758,1.0,0.630530416965485,1.75136542320251,154.050003051758,0.0,0.311242431402206,0.91981852054596,0.488938212394714,-0.270283311605453,0.0,20.6870937347412,2.34375,0.0,0.206535488367081,20.7647323608398,20.2653427124023,0.589073300361633,-0.106848865747452,2.66666674613953 +InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.160171255469322,0.0,0.0,1.0,6.43877744674683,2.67269611358643,2.38110160827637,0.0,0.0,0.98559856414795,,0.0,0.8059783577919,1.30667591094971,397.059997558594,0.0710250064730644,0.274559199810028,0.277726292610168,0.365296095609665,-0.257948398590088,0.469137102365494,14.1599283218384,3.3950617313385,0.238987594842911,0.281851977109909,14.6618528366089,18.5722637176514,0.310001134872437,-0.290753066539764,2.49307489395142 +InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0954204350709915,,0.0,5.32517290115356,14.3969869613647,0.0,0.333333343267441,0.0,,1.41957592964172,110.959999084473,,0.681429505348206,9.15103435516357,850.070007324219,0.0655177310109138,0.341792225837708,3.89029359817505,6.37894535064697,-0.258440911769867,5.11293649673462,51.2953643798828,8.22684288024902,4.05038070678711,0.201358571648598,42.2656745910645,58.8993225097656,2.58399653434753,-0.194342568516731,6.14400005340576 +InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,-0.08978271484375,0.0,0.200000002980232,4.19578075408936,11.6245155334473,0.0,12.7624530792236,0.0,0.0,1.26256453990936,,2.0,0.828878462314606,5.86903953552246,296.059997558594,0.346851021051407,0.486324965953827,2.72970271110535,3.99146032333374,-0.114097781479359,3.71890878677368,34.5244216918945,6.01171875,2.40251278877258,-0.0961565524339676,29.6756954193115,47.0190200805664,0.96083414554596,0.0597569458186626,2.49343585968018 +InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,0.0,3.0,0.0,2.73203825950623,0.0,0.0,0.0,0.0,2.0,86.25,1.0,,0.0,4.05000019073486,0.0,1127.91345214844,0.0,0.0,-902.330749511719,0.0,46.0090942382812,1.0,0.0,338.374053955078,33.2377510070801,10.6468143463135,0.0,0.0, +InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,-2.80631793430075e-05,,0.0,6.08364343643188,3.83396482467651,0.0,0.0,0.0,,0.288675129413605,20.2299995422363,,0.456960737705231,0.756193578243256,127.01000213623,0.0143443830311298,0.0549920089542866,0.086066298186779,0.0745356008410454,-0.0175801925361156,0.242140486836433,7.77446889877319,2.34375,0.0286887660622597,-0.00918847601860762,7.33209180831909,8.66418361663818,0.0745356008410454,-0.000699272553902119,1.5 +InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0.0,0.0,0.0,2.91117453575134,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.642983555793762,0.0,2.01999998092651,0.0,0.11546678841114,0.0,0.0,-0.0575265251100063,0.0,46.6180801391602,2.0,0.0,-0.000206869022804312,7.81886053085327,7.75825214385986,0.0,0.0,0.0 +InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,-0.616881966590881,0.0,1.19526600837708,5.83003234863281,15.9510536193848,0.0,7.40534687042236,2.51648926734924,0.0,3.24673223495483,95.9700012207031,4.0,0.557071089744568,3.79345273971558,1066.11999511719,0.0817336365580559,1.05155885219574,1.33146333694458,1.50493860244751,-0.558466255664825,1.51451098918915,48.0001564025879,11.7438020706177,0.757214725017548,0.0591758377850056,38.6269454956055,60.7958450317383,0.782682538032532,0.220341101288795,7.82840251922607 +InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,-0.147970616817474,0.0,0.0,16.9528312683105,13.4619693756104,0.0,2.21892499923706,0.0,0.0,1.10517168045044,40.5800018310547,0.0,0.719386041164398,3.24703359603882,1473.0400390625,0.0459180399775505,0.483245104551315,0.594517946243286,0.725646257400513,-0.255950272083282,1.38088130950928,26.6833953857422,10.222222328186,0.580627024173737,-0.0325442887842655,28.3249225616455,37.2067565917969,0.423495441675186,0.085862934589386,6.68244552612305 +InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,-0.318189740180969,0.0,0.200000002980232,16.0009994506836,13.1575727462769,0.0,4.32963848114014,1.26491105556488,0.0,0.947694182395935,52.5999984741211,2.0,0.907110452651978,3.31069374084473,1430.0400390625,0.050458237528801,0.550307333469391,0.689586639404297,0.850783288478851,-0.373200178146362,1.26641654968262,26.0978755950928,10.7799997329712,0.595686554908752,0.20719438791275,25.9925518035889,33.5414886474609,0.34552201628685,-0.0427294597029686,6.42804956436157 +InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,-2.44767352342024e-06,,0.0,7.73231601715088,5.09385824203491,0.0,0.0,0.0,,0.20412415266037,0.0,,0.843566119670868,1.25107300281525,268.0,0.0226804614067078,0.00121357454918325,0.253933906555176,0.253933906555176,-0.000279268540907651,0.407100260257721,8.0,3.11111116409302,0.123928338289261,-0.000278649618849158,8.0,9.0,0.117851130664349,-4.63812102680095e-05,1.79999995231628 +InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,0.107999637722969,0.0,0.92028933763504,12.6762380599976,13.6243925094604,0.0,6.89726161956787,0.970983564853668,3.0,1.61520767211914,,1.0,0.753469526767731,4.32777738571167,1994.05004882812,0.0437819585204124,0.460017919540405,1.04144847393036,1.39559316635132,-0.217294499278069,1.96998369693756,26.8723449707031,9.474609375,1.34899568557739,0.0593535155057907,25.9925518035889,36.0953903198242,0.64108020067215,-0.117039069533348,6.09418296813965 +InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,0.112170286476612,0.0,0.0,6.14065170288086,13.9604425430298,0.25,3.27389073371887,0.0,0.0,1.67076325416565,27.9599990844727,0.0,0.687974810600281,3.46250462532043,1654.03002929688,0.117741622030735,0.221172869205475,1.28525996208191,1.47128522396088,-0.186606049537659,1.2901850938797,23.079963684082,8.74089527130127,0.725323855876923,0.165028631687164,24.1632976531982,32.3847160339355,0.900179088115692,-0.158543229103088,5.86419773101807 +InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,0.130621001124382,0.0,0.111111111938953,1.57780849933624,15.3218173980713,0.0,10.0921936035156,0.471404522657394,0.0,2.25423812866211,,2.0,0.744076907634735,4.33819580078125,1199.10998535156,0.147609978914261,0.886712074279785,1.94238328933716,2.34762477874756,-0.559253811836243,1.86367797851562,49.3350105285645,9.46745586395264,0.98779582977295,0.29700893163681,35.3342971801758,55.9228210449219,1.00164437294006,-0.28104293346405,5.09342575073242 +InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,0.0556135140359402,0.0,0.0,11.0891923904419,18.7400798797607,0.25,4.62200021743774,0.543690204620361,0.0,3.11484742164612,,1.0,0.975184500217438,4.82290697097778,3166.07006835938,0.204523503780365,0.625993251800537,1.81360375881195,2.34572005271912,-0.283996939659119,2.03958749771118,35.1778411865234,11.9234399795532,0.955175757408142,-0.0151806613430381,36.5707473754883,51.9783363342285,1.89100027084351,-0.102268852293491,8.06584358215332 +InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,0.0475256852805614,0.0,0.595275402069092,0.333333343267441,11.3666276931763,0.25,4.32963848114014,0.0,1.0,3.42009282112122,87.1399993896484,2.0,0.691609859466553,2.9913158416748,709.090026855469,0.0614002831280231,0.669961452484131,1.5284651517868,1.51105725765228,-0.306460589170456,1.24403214454651,33.6772689819336,6.40582704544067,0.64859277009964,-0.213711097836494,31.4720516204834,51.273250579834,1.05971682071686,0.20729586482048,4.76470565795898 +InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,-4.53322791145183e-05,0.0,0.0,0.5,4.73167085647583,0.0,0.0,0.0,1.0,1.20710682868958,20.2299995422363,0.0,0.768234312534332,0.999393343925476,214.009994506836,0.0,0.0844352319836617,0.626202881336212,0.272406101226807,-0.0301410686224699,0.0,7.77446889877319,2.34375,0.0,-0.0126671520993114,6.33209180831909,8.99627590179443,0.525750935077667,0.000635935924947262,2.66666674613953 +InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.0521466694772243,0.0,0.0,0.0,9.81225776672363,1.0,1.65096366405487,0.0,0.0,2.03544330596924,,1.0,0.584425568580627,2.98600840568542,842.059997558594,0.0505042672157288,0.268598765134811,1.90344846248627,2.20140957832336,-0.130628883838654,1.01926302909851,22.3421745300293,4.24489784240723,0.72777646780014,-0.0144954202696681,19.0563793182373,27.6357707977295,1.72354829311371,-0.0335677973926067,2.53439998626709 +InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.230812728404999,0.0,2.4663667678833,2.60102272033691,11.0940160751343,0.0,15.1241436004639,1.41714465618134,5.0,1.96120929718018,127.449996948242,1.0,,3.44985365867615,834.070007324219,0.11434417963028,0.730861186981201,1.31305491924286,1.70420050621033,-0.126953318715096,1.62139940261841,27.4212837219238,6.48148155212402,0.926616668701172,-0.251307457685471,26.6567363739014,41.3134727478027,0.687337934970856,-0.146527543663979,3.16534781455994 +InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,-0.147315219044685,0.0,2.07621812820435,0.5,8.12933444976807,0.0,5.45069169998169,0.0,1.0,1.63128232955933,112.360000610352,4.0,0.611343741416931,2.02767515182495,289.079986572266,0.0498838983476162,0.214048847556114,0.9360431432724,1.07178688049316,-0.0482692793011665,0.715298771858215,20.9523086547852,5.55765581130981,0.334464758634567,0.0228537023067474,19.0445117950439,27.5937900543213,0.46669140458107,0.0647455826401711,3.25 +InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,-0.0204157624393702,1.0,0.0,0.56462162733078,12.2131633758545,0.0,0.25,0.5,0.0,1.50412690639496,86.7099990844727,1.0,0.716332018375397,6.1216926574707,1159.05004882812,0.0,0.284359306097031,3.26287221908569,5.44970560073853,-0.241308927536011,3.25746941566467,34.4548568725586,7.30246925354004,2.11401557922363,0.20266580581665,34.3120613098145,46.8755722045898,2.09599328041077,-0.098823457956314,6.22222232818604 +InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,0.0678284093737602,0.0,1.5,10.8801965713501,12.245964050293,1.0,5.63006162643433,0.0,2.0,2.38902163505554,107.699996948242,2.0,0.821185827255249,3.73855066299438,863.070007324219,0.103810988366604,0.330427646636963,1.33779466152191,1.52228581905365,-0.121894910931587,1.69425964355469,32.9456062316895,7.48611116409302,0.939475119113922,-0.0595823004841805,35.3634338378906,44.3205490112305,0.790209114551544,-0.00379008566960692,4.34567880630493 +InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,-0.135061085224152,1.0,0.0,0.0,9.70916080474854,0.0,0.0,0.400000005960464,1.0,1.215451836586,118.25,0.0,0.737047791481018,6.72856330871582,397.070007324219,0.0,0.478371769189835,4.25147008895874,3.88547134399414,-0.358653157949448,1.79480946063995,32.5893135070801,5.61224508285522,0.954594135284424,0.239044800400734,30.6388301849365,38.5858688354492,2.26160097122192,-0.154271006584167,4.59183692932129 +InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,0.0,1.0,4.20306777954102,0.5,0.0,0.0,0.0,0.288675129413605,63.189998626709,0.0,0.734724938869476,0.956023514270782,114.029998779297,0.0,0.155081227421761,0.212132036685944,0.224999994039536,-0.111370421946049,0.150000005960464,12.847728729248,1.63265311717987,0.0,0.0383092723786831,8.33452606201172,11.9192867279053,0.150000005960464,-0.00447946460917592,0.979591846466064 +InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,0.06144829839468,0.0,0.0,9.56307411193848,8.37831497192383,0.5,0.825481832027435,0.0,0.0,0.901047587394714,97.7799987792969,0.0,0.800018429756165,1.8179452419281,690.049987792969,0.0226804614067078,0.183363944292068,0.330944657325745,0.378841519355774,-0.162602126598358,0.664107263088226,16.7999401092529,7.30246925354004,0.312156647443771,0.137566208839417,16.1632976531982,20.3261127471924,0.252519905567169,-0.115240670740604,6.22222232818604 +InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,0.0354279801249504,0.0,0.142857149243355,16.182544708252,17.6871891021729,0.0,1.06664621829987,1.06904494762421,0.0,0.98559856414795,52.5999984741211,2.0,0.894692957401276,5.05840015411377,3839.0400390625,0.0,0.536209285259247,1.03025674819946,1.02661406993866,-0.334569275379181,1.89997231960297,29.0978755950928,18.3673477172852,1.04085147380829,0.124197535216808,26.9925518035889,31.5414905548096,0.526099443435669,-0.0349373295903206,15.7526750564575 +InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,-0.0322349928319454,0.0,0.5,0.0,9.93317699432373,0.0,9.1254653930664,0.0,0.0,1.4066948890686,34.1399993896484,2.0,0.488642752170563,3.62600493431091,14.0799999237061,0.0955731347203255,0.229722589254379,2.38675689697266,3.18857359886169,0.0272514652460814,1.01001107692719,54.4726943969727,4.24489784240723,0.458130538463593,-0.0752719342708588,25.0318050384521,42.2883987426758,0.801852881908417,-0.122439339756966,2.02040815353394 +InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.231905117630959,0.0,0.0,9.22886180877686,12.2235727310181,1.5,4.70796251296997,0.5,1.0,1.23438096046448,,0.0,0.831657648086548,3.97399973869324,1024.06005859375,0.153978303074837,0.412265479564667,1.13754570484161,1.55003809928894,-0.400818735361099,2.03223919868469,29.7566547393799,7.51300716400146,1.24576437473297,0.360644429922104,28.3329582214355,41.305248260498,0.657960414886475,-0.303841650485992,4.26035499572754 +InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0345759019255638,0.0,0.0,3.5395290851593,11.7239799499512,0.0,1.5,0.0,0.0,2.89213728904724,,0.0,0.756635546684265,3.06044721603394,336.059997558594,0.358774691820145,0.352139979600906,1.85770428180695,3.40512537956238,-0.152213901281357,1.65385806560516,55.3382377624512,4.03292179107666,0.713439524173737,0.0288239698857069,27.4228706359863,61.4646072387695,2.92533493041992,-0.0950807183980942,3.02972650527954 +InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,-0.0648840069770813,1.0,0.0,1.93097877502441,13.1371536254883,0.0,1.89484846591949,1.0,0.0,1.9415180683136,82.6699981689453,1.0,0.899921596050262,3.67634153366089,1339.06005859375,0.0633399710059166,0.444013297557831,1.48969662189484,2.05764985084534,-0.440693289041519,1.21840238571167,33.4615631103516,7.69526624679565,0.812628924846649,0.405420958995819,32.4831008911133,39.388542175293,0.891286194324493,-0.176020309329033,5.47919130325317 +InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,-0.322464466094971,0.0,0.0,14.5121641159058,19.5999984741211,0.0,10.8246412277222,0.534522473812103,0.0,3.35943198204041,71.3499984741211,1.0,0.861746847629547,5.33173513412476,2291.09008789062,0.0918058082461357,0.858286559581757,1.99712836742401,2.18428802490234,-0.442383587360382,2.23324537277222,50.2622680664062,13.6930475234985,1.20035684108734,-0.0672165527939796,42.8561096191406,66.4170913696289,1.20931839942932,0.291839957237244,8.77198314666748 +InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,0.134320378303528,,0.0,11.5209045410156,15.8266744613647,0.0,5.31624794006348,0.577350258827209,0.0,2.38108277320862,39.439998626709,,0.85044813156128,5.44218969345093,2649.03002929688,0.656903982162476,0.443552732467651,2.52641367912292,2.84829187393188,-0.235689505934715,2.50396299362183,27.3234062194824,8.34714031219482,1.29267776012421,0.0590870305895805,28.6604595184326,38.7670211791992,1.86685609817505,-0.121481396257877,5.04166650772095 +InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.202382758259773,0.0,0.111111111938953,9.22886180877686,12.2741861343384,1.5,4.70796251296997,0.471404522657394,1.0,1.35191607475281,,1.0,0.930250704288483,3.94584107398987,1059.06994628906,0.133903786540031,0.479863971471786,1.26727521419525,1.64169728755951,-0.40420737862587,1.86054420471191,31.5311241149902,7.71349859237671,1.09915542602539,0.343611121177673,31.8893566131592,43.9694328308105,0.62724781036377,-0.302956193685532,4.11033010482788 +InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,0.00142530095763505,0.0,0.125,4.25141477584839,8.45307636260986,0.0,2.00414514541626,0.0,1.0,1.01474142074585,49.6599998474121,1.0,0.901683270931244,1.84429216384888,394.040008544922,0.0263114888221025,0.319087892770767,0.527670443058014,0.615215361118317,-0.115065261721611,0.666793763637543,23.6216793060303,5.77777767181396,0.308752596378326,-0.0744911357760429,16.9482917785645,22.0000343322754,0.330037713050842,0.0461551249027252,3.96000003814697 +InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0185884088277817,,0.0,1.65096366405487,9.34147834777832,0.0,2.40685200691223,0.0,,1.24456429481506,35.8300018310547,,0.942065834999084,2.27131295204163,394.049987792969,0.0653127580881119,0.263285994529724,1.16583096981049,0.832568526268005,-0.211180791258812,0.713097870349884,30.9199523925781,5.18559551239014,0.335849225521088,0.164931923151016,19.0664920806885,28.6062393188477,0.670190572738647,-0.107838593423367,3.59183669090271 +InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,-0.0346460863947868,0.0,0.0,7.41127014160156,9.85009288787842,1.5,3.92513632774353,0.0,0.0,1.03025674819946,,0.0,0.689618349075317,2.61090803146362,884.030029296875,0.174161031842232,0.181324198842049,0.669819056987762,0.824690282344818,-0.151614397764206,1.12569379806519,18.079963684082,5.32544374465942,0.595653831958771,0.118533045053482,19.9971122741699,25.077075958252,0.481305956840515,-0.0335477255284786,3.26326751708984 +InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0490607656538486,0.0,0.0,5.81049728393555,11.9580812454224,0.0,3.30192732810974,0.25,0.0,0.885265052318573,29.5400009155273,1.0,0.795882046222687,3.04065036773682,1138.0400390625,0.0518248938024044,0.426489025354385,1.05579257011414,1.60421061515808,-0.25822725892067,1.33353197574615,27.6216793060303,8.22684288024902,0.709822356700897,0.0738404244184494,21.446569442749,27.2214088439941,0.445908010005951,-0.0806569904088974,4.26666688919067 +InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,-0.0158577356487513,0.0,0.0,2.33481526374817,8.31918334960938,0.0,2.40685200691223,0.142857149243355,1.0,1.01474142074585,67.8399963378906,0.0,0.781320512294769,1.58411419391632,602.039978027344,0.0344681032001972,0.29498416185379,0.435097366571426,0.557734251022339,-0.144952550530434,0.628866016864777,16.268913269043,5.77777767181396,0.280694365501404,-0.0213297419250011,15.4948320388794,20.712760925293,0.316794484853745,0.0125794867053628,3.96000003814697 +InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,0.0,0.5,0.0,5.12324857711792,0.0,0.0,0.0,1.0,1.65470051765442,37.2999992370605,1.0,0.649647891521454,0.698866784572601,58.0400009155273,0.0,0.310190379619598,0.909124553203583,0.274969905614853,-0.100523799657822,0.0,23.9744453430176,1.85185182094574,0.0,-0.135374665260315,10.5676584243774,25.9583568572998,1.57687592506409,0.0808032751083374,2.66666674613953 +InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,-0.117841273546219,1.0,0.0,3.54556488990784,13.4294443130493,0.0,3.14734530448914,1.5,0.0,1.75390350818634,54.5699996948242,1.0,0.816726863384247,3.21914744377136,776.080017089844,0.0665826052427292,0.617927670478821,1.1301417350769,1.66108536720276,-0.570042788982391,1.30274033546448,51.8865509033203,8.44444465637207,0.725354433059692,0.51184868812561,36.5924949645996,47.470386505127,0.666405558586121,-0.223836541175842,5.37890625 +InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,0.261423617601395,0.0,1.42381393909454,1.0,15.1983518600464,3.63872194290161,5.50270652770996,1.35477125644684,1.0,2.52571153640747,,3.0,0.76724374294281,5.91994714736938,1609.13000488281,0.434162110090256,0.996331989765167,2.41969585418701,3.93861365318298,-0.759518623352051,2.80532360076904,43.7022590637207,9.27392292022705,1.55746257305145,0.681259274482727,41.7238388061523,55.8752975463867,1.09137368202209,-0.659790098667145,5.7362961769104 +InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,-0.299483686685562,0.0,1.19526600837708,7.43776512145996,11.599401473999,0.0,5.09290552139282,0.79527074098587,2.0,1.48614585399628,122.209999084473,2.0,0.675000905990601,2.75942301750183,1101.06994628906,0.0226804614067078,0.692877769470215,0.78269076347351,0.855425953865051,-0.33358496427536,1.01620769500732,25.592321395874,9.90397834777832,0.507524609565735,-0.0141092110425234,23.4911079406738,31.5937900543213,0.497386634349823,0.10906533151865,7.19999980926514 +InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,-0.0901397466659546,0.0,0.0,3.56403374671936,8.95394420623779,0.0,0.333333343267441,0.471404522657394,1.0,0.696923434734344,38.689998626709,0.0,0.658377349376678,1.61673283576965,1000.03002929688,0.0,0.433716803789139,0.260428100824356,0.207299575209618,-0.189228624105453,0.577868759632111,15.3234071731567,8.59171581268311,0.225805878639221,-0.18301248550415,13.6604595184326,15.3246440887451,0.349240839481354,0.262769639492035,9.91735553741455 +InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,0.444290906190872,0.0,3.47503423690796,20.6013145446777,29.2009086608887,0.0,10.5487842559814,5.69205045700073,6.0,6.00155115127563,,2.0,0.852301120758057,9.67719078063965,8786.1396484375,0.337295293807983,1.57714867591858,4.62308788299561,6.98407697677612,-0.595368981361389,4.05721950531006,60.4280853271484,17.6399993896484,2.88252711296082,-0.0931890979409218,59.1438407897949,91.0571899414062,2.96679353713989,-0.405393540859222,11.2753019332886 +InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,-0.0683582946658134,0.0,0.0,13.1348848342896,23.7349700927734,0.0,9.34417724609375,0.534522473812103,0.0,3.30622220039368,,1.0,0.889729261398315,8.08390712738037,6447.02978515625,0.1397545337677,0.380819082260132,3.52833533287048,4.37460660934448,-0.197958528995514,3.8485734462738,36.3234062194824,14.0741357803345,2.95050573348999,0.0370870716869831,36.6604614257812,52.763298034668,2.27511954307556,-0.0235387235879898,9.43638515472412 +InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,0.249384582042694,1.0,0.0,0.25,13.5185022354126,0.5,1.31037068367004,0.0,0.0,1.83601915836334,,0.0,0.635661542415619,5.00952100753784,1215.08996582031,0.113878808915615,0.615638494491577,2.24634003639221,3.47556567192078,-0.57784241437912,1.57692515850067,40.8942909240723,6.96320009231567,1.187131524086,0.52204954624176,35.3296318054199,47.9356880187988,1.45091605186462,-0.417665988206863,4.56599283218384 +InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0642627403140068,0.0,0.25,3.96540641784668,5.53414583206177,0.0,4.24264049530029,1.0,0.0,0.743570029735565,,2.0,0.643442690372467,1.5522872209549,146.029998779297,0.0816021412611008,0.382737040519714,0.488132447004318,0.624801576137543,-0.252007007598877,0.586029410362244,13.3234071731567,2.80276823043823,0.228284925222397,0.191299796104431,13.3283681869507,19.8773059844971,0.227670907974243,-0.194822862744331,1.20982992649078 +InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.130845993757248,0.0,0.0,3.96540641784668,10.3129959106445,2.67269611358643,3.72966551780701,0.0,0.0,1.18384337425232,,0.0,0.915148198604584,2.69405269622803,436.070007324219,0.100482150912285,0.352271318435669,0.887323915958405,1.20024490356445,-0.323868244886398,1.02991676330566,40.5782127380371,5.55765581130981,0.569130718708038,0.332010716199875,24.1846942901611,38.804874420166,0.611441671848297,-0.30659219622612,3.49519896507263 +InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,-0.0060630259104073,0.0,0.0,6.50133085250854,12.9066362380981,0.5,2.10257887840271,0.0,1.0,2.32824087142944,,0.0,0.869398713111877,3.51350402832031,1469.05004882812,0.0798094049096107,0.260076344013214,1.84209561347961,1.96670854091644,-0.143491640686989,1.42522156238556,29.5671863555908,6.84000015258789,0.809523463249207,-0.0145787950605154,24.4747428894043,36.1185607910156,1.86937499046326,0.0407898910343647,4.4963264465332 +InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,-0.00804044865071774,0.0,0.0,0.5,8.95737648010254,0.0,4.61053943634033,0.5,1.0,1.1721693277359,41.8199996948242,0.0,0.888858377933502,2.15657901763916,659.030029296875,0.0710051730275154,0.281643688678741,0.984261572360992,1.09240770339966,-0.262195020914078,0.765044212341309,15.9089260101318,5.18559551239014,0.35068091750145,0.203986078500748,15.3286466598511,21.5455856323242,0.5357546210289,-0.0866204723715782,3.27272725105286 +InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,-0.152193948626518,0.0,0.0,17.0665702819824,17.54345703125,0.0,9.47431087493896,0.534522473812103,0.0,1.87707018852234,59.3199996948242,1.0,0.678967833518982,4.89270734786987,2046.05004882812,0.088006854057312,0.534061372280121,1.71170926094055,2.17175650596619,-0.245716109871864,2.07508087158203,40.3961486816406,12.2963762283325,1.06729102134705,-0.0447267293930054,35.7783813476562,50.5008659362793,1.041219830513,0.105105876922607,7.25925922393799 +InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0823785588145256,1.0,1.5,1.0,4.52193832397461,0.0,0.0,0.0,2.0,1.56066012382507,67.3399963378906,1.0,0.597514271736145,0.817658960819244,102.050003051758,0.0,0.31146028637886,0.189651370048523,0.242444276809692,-0.142596647143364,0.0,22.6865749359131,2.34375,0.0,0.0410176515579224,16.836332321167,14.8502597808838,0.323007196187973,-0.136529713869095,6.0 +InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,-0.0166504085063934,1.0,0.0,5.62605857849121,14.2630929946899,0.0,0.333333343267441,0.0,0.0,1.33502495288849,110.959999084473,0.0,0.802345514297485,8.20161628723145,1063.06005859375,0.0453609228134155,0.288092643022537,3.61812400817871,5.33788919448853,-0.224306300282478,4.08583784103394,43.5826110839844,8.22684288024902,1.85509049892426,0.170600742101669,40.3139381408691,50.8699684143066,2.46305584907532,-0.111669637262821,5.68047332763672 +InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,-0.0554516762495041,1.0,2.58640933036804,0.5,5.24350690841675,0.0,0.0,0.0,3.0,1.96890842914581,116.669998168945,2.0,0.726770997047424,0.753125965595245,199.070007324219,0.0,0.56227970123291,0.166378632187843,0.137022063136101,-0.267307162284851,0.181055873632431,19.8827476501465,4.0,0.0934911370277405,-0.163007602095604,18.8811492919922,18.9319267272949,0.387556940317154,0.321017652750015,9.14285755157471 +InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,-0.0529336780309677,0.0,0.200000002980232,1.65096366405487,7.62647819519043,0.0,1.65096366405487,0.0,2.0,2.00825381278992,40.4599990844727,0.0,0.744211971759796,1.78814971446991,544.02001953125,0.0335447043180466,0.108915656805038,1.32165634632111,1.55267477035522,-0.0361627265810966,0.644570469856262,13.5489377975464,3.3950617313385,0.211075142025948,-0.00136778992600739,12.6641836166382,19.3283672332764,1.46125411987305,0.0017636037664488,2.49307489395142 +InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,-0.0189049802720547,0.0,0.5,1.65096366405487,5.65046167373657,0.0,1.65096366405487,0.0,0.0,0.993793487548828,86.1800003051758,2.0,0.524660468101501,1.25118947029114,214.050003051758,0.0385360643267632,0.0961242616176605,0.43682649731636,0.44450169801712,0.00465727504342794,0.427555739879608,13.6289024353027,3.59999990463257,0.120613142848015,-0.0179443098604679,12.6054878234863,17.4357643127441,0.281375914812088,-0.0474402830004692,2.21453285217285 +InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,-0.0446663424372673,0.0,0.5,7.8177809715271,10.9784440994263,0.0,1.32180213928223,1.0,0.0,1.97628879547119,51.75,2.0,0.691694736480713,3.33471846580505,423.059997558594,0.0984206944704056,0.29605770111084,1.26994800567627,1.31172931194305,-0.182741895318031,1.48363316059113,41.8766670227051,5.96982145309448,0.844115853309631,0.0960194766521454,32.5745506286621,43.8001708984375,0.8663010597229,-0.0200872048735619,3.99583768844604 +InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,0.0,0.0,10.3923044204712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,2.0,1258.01000976562,0.0,0.0,0.0,0.0,0.0,0.666666686534882,115.686866760254,16.0555553436279,0.0,0.0,18.0,18.0,0.0,0.0,14.222222328186 +InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,-0.0631379187107086,0.0,0.0,7.78182458877563,13.1090250015259,0.0,1.77103018760681,0.0,0.0,2.24775695800781,,0.0,0.827644348144531,5.44647932052612,1924.02001953125,0.747251510620117,0.332660377025604,3.44332981109619,4.40237998962402,-0.140425428748131,2.85960912704468,21.5489387512207,5.32525968551636,1.70617842674255,-0.1067750826478,23.3283672332764,36.988826751709,1.58112061023712,0.132175609469414,2.60302448272705 +InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,-0.070487879216671,0.0,0.0,0.0,10.4639129638672,0.0,0.333333343267441,0.0,0.0,1.13807117938995,121.26000213623,0.0,0.642698407173157,4.20304012298584,397.059997558594,0.0,0.177577093243599,2.79835605621338,2.04103374481201,-0.155359894037247,1.28772461414337,37.2309875488281,5.61224508285522,0.840137720108032,0.0841490626335144,24.8040046691895,38.0489349365234,1.02779829502106,0.00510031124576926,5.32544374465942 +InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,-0.0337714366614819,0.0,0.0,0.5,10.4045896530151,0.0,4.38093566894531,0.5,1.0,1.40864825248718,45.060001373291,0.0,0.865017592906952,2.31221318244934,916.039978027344,0.0594887882471085,0.361986547708511,1.09283721446991,1.8691246509552,-0.314765930175781,0.696482062339783,18.268913269043,6.07438039779663,0.450664043426514,0.221973538398743,17.8272018432617,24.8779563903809,0.677049815654755,-0.104654677212238,3.76923084259033 +InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.036413986235857,0.0,1.30139529705048,1.65096366405487,6.42857313156128,0.0,3.14734530448914,0.0,1.0,1.20511829853058,97.4599990844727,3.0,0.731397449970245,1.4763765335083,205.059997558594,0.0366753078997135,0.273471415042877,0.551549732685089,0.561210513114929,-0.0995837524533272,0.466823786497116,16.8178520202637,4.48148155212402,0.211075484752655,0.0233176965266466,15.1034860610962,21.5420475006104,0.312949061393738,-0.0592423751950264,2.72108840942383 +InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,-0.103683397173882,0.0,0.0,9.37767028808594,12.2526407241821,0.0,3.14734530448914,0.0,0.0,1.03125095367432,,0.0,0.614713251590729,3.65130186080933,1102.05004882812,0.100718222558498,0.386661142110825,1.22619640827179,1.72813856601715,-0.240159466862679,1.52466058731079,35.9199523925781,7.69526624679565,1.00441408157349,0.0162620153278112,25.3985843658447,35.6617698669434,0.677426218986511,0.082661084830761,4.5 +InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,2.41835045814514,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.716221928596497,0.0,19.0100002288818,0.0,0.0278811901807785,0.0,0.0,-0.0112892696633935,0.0,10.7127532958984,2.0,0.0,-0.00265132472850382,3.95173740386963,2.95173740386963,0.0,0.0,0.0 +InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,-0.00129119679331779,0.0,0.5,8.73702907562256,6.80516195297241,0.0,2.38110160827637,0.0,0.0,0.772165536880493,34.1399993896484,2.0,0.840919554233551,1.96331775188446,285.029998779297,0.068462461233139,0.0570435300469398,0.584611296653748,0.79638934135437,0.000557311635930091,0.900191307067871,14.9089260101318,4.02216053009033,0.399133712053299,-0.0162229556590319,15.2731170654297,20.7710227966309,0.257319629192352,-0.0115078771486878,1.91999995708466 +InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,-0.164017975330353,0.0,0.0,5.69588470458984,8.47770118713379,2.16745042800903,1.19055080413818,0.0,1.0,0.696923434734344,,0.0,0.790728747844696,2.16759896278381,415.059997558594,0.032022051513195,0.257276147603989,0.419836312532425,0.503469109535217,-0.151150017976761,0.644287526607513,23.3421745300293,5.91499996185303,0.269269406795502,0.0412155240774155,21.3062553405762,28.3607444763184,0.301312297582626,0.0456386096775532,3.81096410751343 +InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,3.46944695195361e-18,0.0,0.0,0.0,9.80336093902588,0.0,9.1254653930664,0.0,0.0,1.15470051765442,0.0,0.0,0.374626159667969,4.0044116973877,12.0600004196167,0.106302507221699,0.189304560422897,2.77899146080017,3.65978360176086,-3.46944695195361e-18,1.00110292434692,58.2765197753906,3.3950617313385,0.45367643237114,-0.0946522802114487,23.7104244232178,41.4208488464355,0.85042005777359,-0.0473261401057243,1.5625 +InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,0.804948806762695,0.0,1.42381393909454,3.10826730728149,15.658763885498,2.38110160827637,7.98217487335205,1.8318430185318,1.0,3.25765705108643,154.190002441406,3.0,0.880033791065216,3.87954211235046,1006.15997314453,0.0562153607606888,1.45464694499969,1.39180076122284,1.88547956943512,-1.18726825714111,1.57254135608673,49.9971656799316,12.4592590332031,0.821957111358643,0.988088190555573,47.0432205200195,66.2425689697266,0.827982544898987,-0.931849837303162,8.6982250213623 +InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-0.106892615556717,0.0,0.0,12.9015808105469,17.4452991485596,0.0,7.59643507003784,0.534522473812103,0.0,3.6721932888031,59.3199996948242,1.0,0.926299393177032,5.42592525482178,1774.07995605469,0.551956474781036,0.813556492328644,2.65281128883362,2.64596772193909,-0.402275860309601,2.18721675872803,45.9022827148438,10.5081214904785,1.15254080295563,-0.0640037804841995,38.523738861084,59.7523536682129,1.72739160060883,0.162132665514946,6.53333330154419 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.0231314580887556,0.0,0.0,3.30192732810974,5.57718801498413,0.0,0.333333343267441,0.0,0.0,0.577350258827209,0.0,0.0,0.551628649234772,1.30749583244324,88.0199966430664,0.0629940778017044,0.0509229935705662,0.436435788869858,0.344206035137177,-0.0152897946536541,0.59917026758194,23.4255065917969,2.51999998092651,0.125988155603409,-0.00233003846369684,11.9034748077393,17.8069496154785,0.377964466810226,-0.00136178592219949,1.79999995231628 +InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,-0.00204457435756922,0.0,0.5,0.333333343267441,9.89744091033936,0.0,5.79836463928223,0.666666686534882,1.0,1.44280898571014,46.5299987792969,1.0,0.893836438655853,2.64384078979492,274.059997558594,0.0793735086917877,0.447163045406342,1.36522090435028,1.24924266338348,-0.157512053847313,1.00280737876892,40.4616661071777,5.36507940292358,0.445324182510376,-0.194338232278824,22.1835803985596,35.4774436950684,0.720471560955048,0.164240017533302,3.5 +InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,-0.149510130286217,0.0,0.0,7.44107437133789,15.0645732879639,0.333333343267441,5.95735359191895,0.825481832027435,0.0,1.7057853937149,,1.0,0.911017060279846,3.6948127746582,1375.06994628906,0.094033494591713,0.740772068500519,1.03859579563141,1.22557258605957,-0.395265847444534,1.60073208808899,37.5306053161621,9.97229957580566,0.746604859828949,-0.152308851480484,32.9411239624023,47.5494422912598,0.672832727432251,0.277015149593353,5.99728393554688 +InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,-1.39431194838835e-05,0.0,0.0,6.08364343643188,4.69023466110229,0.0,0.0,0.0,0.0,0.288675129413605,26.0200004577637,0.0,0.473668783903122,1.64982986450195,358.010009765625,0.0589255653321743,0.0269772820174694,0.235702261328697,0.25,-0.00865923427045345,0.779039084911346,7.35998821258545,2.34375,0.117851130664349,-0.00447217142209411,7.16618537902832,8.33237075805664,0.16666667163372,-0.000343292398611084,1.5 +InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,-0.0475464202463627,0.0,1.5,1.65096366405487,7.84846973419189,0.0,1.65096366405487,1.5,1.0,2.25170421600342,110.029998779297,2.0,0.846672356128693,1.67259275913239,394.070007324219,0.0499732792377472,0.298336118459702,0.610434114933014,0.623062372207642,-0.236037582159042,0.623534619808197,23.9456043243408,4.67999982833862,0.313660830259323,0.0752434656023979,25.1114349365234,27.7571105957031,0.565622448921204,0.0536388121545315,4.3878116607666 +InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0291616916656494,0.0,0.142857149243355,3.30192732810974,7.9423942565918,0.0,2.40685200691223,1.06904494762421,0.0,0.804737865924835,52.5999984741211,2.0,0.784767091274261,1.72709548473358,394.040008544922,0.0277777779847383,0.560497939586639,0.50809121131897,0.528737425804138,-0.398015141487122,0.57672393321991,17.0978755950928,5.77777767181396,0.270205736160278,0.200271517038345,15.9925518035889,20.8773059844971,0.25,-0.0743746683001518,3.27272725105286 +InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,-0.245803594589233,0.0,2.19557762145996,4.52188587188721,14.9818801879883,0.0,6.48384094238281,0.812599003314972,1.0,4.51871728897095,118.480003356934,4.0,0.832851707935333,3.72386336326599,765.130004882812,0.0817336365580559,0.753110826015472,1.48486232757568,1.75102126598358,-0.371339350938797,1.58153247833252,51.7134284973145,9.42768573760986,0.81821471452713,0.121464982628822,44.0287208557129,62.6876525878906,1.25786304473877,-0.0368135124444962,7.038733959198 +InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,-0.0549494549632072,0.0,0.0,21.7277736663818,16.8516178131104,0.0,1.9222846031189,0.0,0.0,2.01131105422974,27.6900005340576,0.0,0.652463972568512,4.55578422546387,2608.03002929688,0.0693057775497437,0.433087289333344,1.82908844947815,2.1013240814209,-0.223544538021088,1.84432637691498,30.3234062194824,11.4075002670288,1.02273321151733,-0.0238341130316257,31.9925518035889,42.988826751709,1.36241543292999,0.0377779640257359,7.33506965637207 +InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,-0.0715056657791138,0.0,0.5,0.5,7.26354789733887,0.0,3.53277564048767,0.0,0.0,1.16385459899902,60.1599998474121,2.0,0.563072204589844,1.90005350112915,124.059997558594,0.0685906410217285,0.135993793606758,0.94173264503479,1.09986865520477,0.000715754518751055,0.591205477714539,29.6944217681885,3.80622839927673,0.284130305051804,-0.0212455000728369,17.3427772521973,26.910343170166,0.511299014091492,-0.033577099442482,2.25 +InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.746209442615509,0.0,1.31037068367004,4.39190816879272,15.699312210083,2.38110160827637,5.03232908248901,1.73205077648163,1.0,2.64660596847534,,3.0,0.74068409204483,3.97224426269531,1453.11999511719,0.0517708286643028,1.06620156764984,1.22102105617523,1.68742859363556,-0.779549896717072,1.69896376132965,40.9889869689941,11.4075002670288,0.9185471534729,0.59689736366272,41.7160797119141,52.1403656005859,0.840790271759033,-0.703916966915131,7.65052080154419 +InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,0.0,0.0,2.08110690116882,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.735851228237152,0.0,2.01999998092651,0.0,0.127181217074394,0.0,0.0,-0.0706582590937614,0.0,11.0727415084839,2.0,0.0,0.00706765288487077,4.11792278289795,3.44227266311646,0.0,0.0,0.0 +InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,0.0237545687705278,0.0,0.0,14.3924131393433,12.1555290222168,0.5,1.53261888027191,0.0,0.0,1.25089049339294,,0.0,,5.94784021377563,876.059997558594,0.144024193286896,0.344862997531891,2.27472257614136,3.15866279602051,-0.186039105057716,3.46967554092407,29.5519638061523,7.51300716400146,2.2895667552948,0.0073405560106039,29.3695545196533,41.6260566711426,0.98254805803299,0.00651648081839085,4.26035499572754 +InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,0.0,7.73231601715088,4.67120838165283,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.864949405193329,1.03527474403381,200.0,0.0185185186564922,0.0,0.179152488708496,0.174792468547821,0.0,0.335167527198792,8.0,3.11111116409302,0.0823979601264,0.0,8.0,9.0,0.096225045621395,0.0,1.79999995231628 +InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,-0.224290192127228,0.0,0.200000002980232,7.29205322265625,13.5734367370605,0.0,4.25141477584839,0.63245552778244,0.0,1.10490465164185,46.6100006103516,2.0,0.876177489757538,3.47140550613403,1429.05004882812,0.0447789765894413,0.542907118797302,1.15230226516724,1.76410114765167,-0.286323249340057,1.60089433193207,31.3961486816406,9.90397834777832,0.910751640796661,-0.0641415268182755,24.7786617279053,32.2727813720703,0.462558060884476,0.222382694482803,5.28979587554932 +InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,0.23638890683651,0.0,0.0,3.76916909217834,11.2510347366333,1.5,3.74492192268372,0.5,1.0,1.03025674819946,,0.0,0.845387399196625,3.67008090019226,990.059997558594,0.114694587886333,0.420452952384949,0.842056930065155,1.13996815681458,-0.405461221933365,1.7319929599762,26.7566547393799,6.96320009231567,1.05641639232635,0.360099762678146,24.3329582214355,33.6354637145996,0.453836262226105,-0.304866284132004,3.99583768844604 +InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,-0.0737990215420723,0.0,0.0,1.65096366405487,9.74972629547119,0.0,2.40685200691223,0.333333343267441,1.0,1.14693319797516,45.060001373291,0.0,0.837151050567627,2.42682385444641,415.059997558594,0.0653127580881119,0.352709263563156,1.11230373382568,0.889656066894531,-0.191585466265678,0.699345469474792,32.6944198608398,5.91499996185303,0.341015696525574,-0.0297609008848667,20.7858657836914,30.4366092681885,0.53787088394165,0.108924016356468,3.81096410751343 +InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,-8.63958412082866e-05,0.0,0.0,1.65096366405487,7.87793493270874,0.0,3.14734530448914,0.0,1.0,0.993793487548828,20.2299995422363,0.0,0.769012808799744,2.98719000816345,851.010009765625,0.137754127383232,0.0752622708678246,1.52066850662231,1.88056206703186,-0.0240425206720829,1.3444105386734,11.7744693756104,3.59999990463257,0.915320217609406,-0.0120851658284664,11.3320922851562,15.6641836166382,0.863500475883484,-0.00141777843236923,2.21453285217285 +InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0662044435739517,1.0,0.0,0.57235711812973,13.6315879821777,0.0,3.30192732810974,0.0,0.0,1.80055010318756,82.4800033569336,0.0,0.892308473587036,4.97243309020996,535.090026855469,0.0614824593067169,0.571382164955139,2.22813415527344,3.04332137107849,-0.443670034408569,1.83714950084686,55.5998229980469,6.96320009231567,1.00972270965576,0.329808801412582,38.3745613098145,53.8121948242188,1.41261446475983,-0.25175353884697,4.56599283218384 +InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,-0.175160065293312,0.0,0.0,7.73910045623779,12.6327209472656,0.0,4.75006055831909,0.16666667163372,1.0,2.67215824127197,41.8199996948242,0.0,0.799115002155304,2.89777374267578,1094.06005859375,0.0515406094491482,0.534758746623993,0.927522778511047,1.21761894226074,-0.315618097782135,1.20643925666809,29.4150581359863,8.39273357391357,0.56406170129776,0.0860730707645416,27.0740013122559,42.9639701843262,0.706757128238678,0.00443347822874784,5.78566741943359 +InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.270592927932739,0.0,0.25,4.9417290687561,11.2339496612549,0.5,6.37222766876221,0.0,1.0,1.59969234466553,61.689998626709,1.0,0.745951771736145,2.74128437042236,541.070007324219,0.075598880648613,0.466754287481308,0.82417219877243,0.906366407871246,-0.269379913806915,1.02911341190338,33.9857559204102,8.0222225189209,0.438368439674377,0.21894645690918,26.4442329406738,39.0816497802734,0.539568066596985,-0.349236398935318,5.0 +InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.259397923946381,0.0,0.0,0.0,11.5337657928467,4.0612621307373,1.5,0.0,0.0,2.17303252220154,,0.0,0.772924661636353,2.72152900695801,1281.06005859375,0.0452491343021393,0.328258574008942,1.01815342903137,1.47036910057068,-0.335463553667068,1.23251724243164,23.9276924133301,6.07438039779663,0.858242869377136,0.381152480840683,21.0014228820801,29.411584854126,1.55484712123871,-0.371913105249405,5.26446294784546 +InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,-0.333760142326355,0.0,0.200000002980232,2.31898379325867,12.5967149734497,0.0,6.67872285842896,1.09204828739166,0.0,1.35748136043549,55.8400001525879,2.0,0.79919421672821,3.14649605751038,1301.05004882812,0.0588708110153675,0.675135433673859,1.35819792747498,2.019127368927,-0.401711314916611,1.27129185199738,23.4578647613525,8.44444465637207,0.611510455608368,-0.046521820127964,22.4911079406738,30.4872283935547,0.65088826417923,0.33311465382576,4.4963264465332 +InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.0879173949360847,0.0,0.0,4.32963848114014,9.58385372161865,0.16666667163372,1.19055080413818,0.5,1.0,1.10517168045044,57.4199981689453,0.0,0.973190546035767,1.65579080581665,721.049987792969,0.0237628296017647,0.436180055141449,0.40736648440361,0.394677221775055,-0.383918553590775,0.639119148254395,18.6289024353027,7.34999990463257,0.280723690986633,0.294630765914917,18.1595726013184,23.237943649292,0.44160071015358,-0.179339334368706,5.77777767181396 +InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,-0.0654670000076294,1.0,0.0,1.65096366405487,12.2618455886841,0.0,1.65096366405487,1.0,0.0,2.83950853347778,57.3699989318848,1.0,0.791192770004272,3.19294619560242,1063.06005859375,0.0491262935101986,0.471000880002975,2.02742528915405,2.00426173210144,-0.453077703714371,1.22604632377625,34.0465621948242,5.96982145309448,0.592036783695221,0.407260537147522,30.0952663421631,40.2879829406738,1.76937770843506,-0.195565566420555,4.26666688919067 +InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,0.0489035360515118,0.0,0.0,25.4285526275635,14.2600069046021,0.5,0.685006737709045,0.0,0.0,1.45105040073395,,0.0,0.874534785747528,4.73718118667603,1657.05004882812,0.0869406387209892,0.294212251901627,1.75826609134674,2.29368257522583,-0.133300393819809,2.22136640548706,33.1527061462402,9.08734703063965,1.28171324729919,-0.0021117920987308,29.308837890625,40.4543762207031,0.928746819496155,-0.0507647804915905,5.01925945281982 +InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,-0.0255056992173195,0.0,0.5,4.55375957489014,12.9284105300903,0.0,5.04042720794678,0.81649661064148,1.0,2.8900158405304,,1.0,0.891068935394287,3.10441184043884,744.090026855469,0.0607335232198238,0.851589143276215,1.11066746711731,1.081822514534,-0.439231991767883,1.19936168193817,39.6767501831055,8.58950614929199,0.543087422847748,-0.0518971160054207,31.0220146179199,50.8040962219238,0.733419120311737,0.075936384499073,6.04640102386475 +InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0105084888637066,,0.0,2.14426136016846,8.60137176513672,0.0,2.40685200691223,0.0,,0.964203774929047,32.5900001525879,,0.809719264507294,2.21659779548645,328.040008544922,0.0653127580881119,0.186987280845642,0.960093557834625,0.797893106937408,-0.0831747055053711,0.706988573074341,29.559965133667,5.02422142028809,0.341370403766632,-0.00109663745388389,17.5679378509521,26.1910629272461,0.472573101520538,-0.022501839324832,3.32409977912903 +InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,0.20310840010643,0.0,0.0,8.61584568023682,15.9872226715088,0.16666667163372,5.81609010696411,0.825481832027435,0.0,2.58726644515991,69.4800033569336,1.0,0.892799735069275,3.86300849914551,1589.08996582031,0.0613085217773914,0.818706035614014,1.31620895862579,1.49905526638031,-0.407630890607834,1.55989801883698,37.3239860534668,12.1427717208862,0.764832019805908,-0.061580378562212,34.8451194763184,50.6835289001465,0.684409618377686,0.0359046123921871,7.57119989395142 +InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,0.0895030573010445,0.0,0.0,2.02732348442078,9.95490550994873,1.5,3.53277564048767,0.0,1.0,0.811611413955688,,0.0,0.733306705951691,2.90400981903076,1234.0400390625,0.0625831782817841,0.266136974096298,0.963741898536682,1.29813599586487,-0.200005933642387,1.24642074108124,16.8544330596924,6.55401659011841,0.787663698196411,0.186295419931412,16.3292026519775,21.6302623748779,0.433186739683151,-0.198853492736816,3.81096410751343 +InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.186016753315926,2.0,0.0,1.89464569091797,16.7507877349854,0.0,0.0,0.0,0.0,1.85355341434479,171.320007324219,0.0,0.882901430130005,13.5658483505249,1258.09997558594,0.0,0.595385253429413,6.58407163619995,11.3550128936768,-0.470932185649872,11.2262506484985,57.9097175598145,9.83364868164062,12.0262660980225,0.397346585988998,55.9487342834473,74.1847991943359,4.38178062438965,-0.366467952728271,8.0 +InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,-0.0335948430001736,0.0,0.0,0.0,12.8436946868896,0.0,3.20884418487549,0.0,0.0,1.58251559734344,45.6100006103516,1.0,0.735301077365875,3.87249732017517,721.059997558594,0.0,0.303102254867554,2.4761700630188,3.21433639526367,-0.192894443869591,1.10713028907776,46.4004707336426,7.34999990463257,0.616293370723724,0.101045526564121,25.0254306793213,43.0775604248047,1.22461128234863,-0.0436875633895397,5.77777767181396 +InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.0303353201597929,0.0,0.0,6.70422315597534,11.675443649292,3.30192732810974,5.29643678665161,0.0,0.0,1.07690334320068,,0.0,0.802318096160889,3.36758232116699,520.059997558594,0.100771859288216,0.205220639705658,1.19823515415192,1.44020092487335,-0.0579583048820496,1.30794787406921,36.8654594421387,6.84000015258789,0.587034225463867,-0.0761639997363091,27.2881927490234,39.8564071655273,0.571664392948151,-0.050009161233902,3.44250011444092 +InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,-0.0466497465968132,0.0,3.1143274307251,0.5,13.5449914932251,0.0,6.35979080200195,0.0,0.0,3.33808398246765,140.059997558594,6.0,0.804620862007141,3.63772749900818,1175.10998535156,0.0460156425833702,0.37146258354187,2.14605331420898,2.999183177948,-0.0953986644744873,1.62452936172485,35.2145195007324,7.92000007629395,0.939735293388367,-0.0313447676599026,34.9408378601074,45.5904998779297,1.35506510734558,0.0448005571961403,4.9886622428894 +InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,-0.0457441247999668,,0.0,13.4274263381958,16.1278419494629,0.0,5.31624794006348,0.534522473812103,0.0,2.38108277320862,35.5299987792969,1.0,0.675468266010284,4.81392240524292,1654.05004882812,0.644676744937897,0.444388508796692,2.27008318901062,2.46572494506836,-0.260513782501221,2.2006471157074,43.7489128112793,9.0,1.0022120475769,0.089429996907711,33.5639343261719,51.7153396606445,1.76344215869904,-0.0248885825276375,5.51770114898682 +InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,-0.00495807779952884,0.0,0.0,9.97135829925537,13.8732557296753,0.5,0.333333343267441,0.0,1.0,2.67547678947449,,0.0,0.96688199043274,4.57131814956665,1884.05004882812,0.0709031298756599,0.268169939517975,3.23851037025452,3.0693359375,-0.138427585363388,1.82313895225525,30.5671863555908,7.05078125,1.1090407371521,-0.0216099880635738,25.4747428894043,38.2844696044922,2.06355404853821,0.0330466330051422,4.73338222503662 +InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,-0.0099572381004691,0.0,0.0,7.40685415267944,11.7990818023682,0.5,1.65096366405487,0.0,0.0,1.45614206790924,,0.0,0.637939214706421,3.77241659164429,954.070007324219,0.136699184775352,0.556942045688629,1.46335124969482,2.32610321044922,-0.32766792178154,1.63957619667053,37.0544090270996,5.78000020980835,1.09604012966156,-0.036921925842762,27.4227561950684,41.9586868286133,0.781547605991364,0.112313844263554,2.88000011444092 +InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,-0.00694260140880942,1.0,0.5,1.65096366405487,11.2868919372559,0.0,1.65096366405487,0.825481832027435,0.0,1.83601915836334,103.730003356934,2.0,0.829289317131042,4.47626686096191,569.080017089844,0.0446354746818542,0.470208436250687,2.21410799026489,2.25105738639832,-0.380379468202591,1.16360104084015,33.0105018615723,6.25,0.720294833183289,0.348315328359604,32.4600944519043,41.1643333435059,1.22706735134125,-0.233015611767769,4.0 +InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,-0.0123607590794563,0.0,0.0,7.47801208496094,10.1073045730591,0.0,0.5,0.0,0.0,0.538451671600342,45.6100006103516,1.0,0.763494312763214,3.62861251831055,1043.03002929688,0.0456435456871986,0.206883445382118,0.930532336235046,1.62101149559021,-0.173496082425117,1.89902973175049,21.2622108459473,6.47750854492188,0.932142496109009,0.13592617213726,18.1702175140381,24.3916702270508,0.332189947366714,-0.0589711889624596,3.59183669090271 +InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,4.80909824371338,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.487032920122147,0.0,4.03000020980835,0.0,0.129209727048874,0.0,0.0,-0.09635528922081,0.0,62.6835975646973,1.33333337306976,0.0,0.031750425696373,12.5561504364014,47.9866561889648,1.4578629732132,0.0, +InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,-0.0812270641326904,0.0,0.0,2.38110160827637,8.2148380279541,0.0,0.5,0.0,0.0,1.7990380525589,,0.0,0.609693706035614,1.79692077636719,86.0500030517578,0.035155788064003,0.240633562207222,1.43480038642883,1.4123170375824,-0.139710411429405,0.757674813270569,42.2110023498535,3.1640625,0.24280709028244,-0.0379353202879429,19.1393203735352,49.8860397338867,1.90415191650391,0.115531235933304,2.5 +InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.17953260242939,0.0,0.16666667163372,0.0,15.0960817337036,0.125,1.17598414421082,1.15470051765442,0.0,1.52015936374664,159.699996948242,2.0,0.790872693061829,3.97332954406738,1024.10998535156,0.0,0.605052053928375,1.66264796257019,1.13448333740234,-0.452640533447266,0.721085786819458,43.9210891723633,11.5520000457764,0.427973181009293,0.20611684024334,34.3384819030762,44.6973533630371,1.16998076438904,-0.0712106227874756,9.58579921722412 +InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.117230847477913,0.0,0.25,3.96540641784668,6.07311105728149,0.0,2.38110160827637,0.70710676908493,1.0,0.607487261295319,46.5299987792969,1.0,0.824077904224396,1.30935895442963,251.029998779297,0.0263114888221025,0.340864390134811,0.367900490760803,0.404318660497665,-0.202411592006683,0.424472123384476,13.3234071731567,4.13265323638916,0.131597489118576,0.106573946774006,12.3283681869507,16.1028366088867,0.17838516831398,-0.161003842949867,2.21453285217285 +InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.623540103435516,0.0,4.03000020980835,0.0,0.146240457892418,0.0,0.0,-0.109680347144604,0.0,27.1382598876953,1.33333337306976,0.0,0.0365601144731045,8.85521221160889,26.1382598876953,0.841697573661804,0.0, +InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.144401669502258,0.0,0.5,3.12415194511414,11.0421352386475,1.5,2.60639142990112,0.0,0.0,2.26496386528015,106.349998474121,2.0,0.612441122531891,3.15368890762329,814.070007324219,0.0762082859873772,0.347420930862427,1.23224484920502,1.48014712333679,-0.224305689334869,1.27753162384033,28.1166439056396,6.18549346923828,0.815415441989899,0.152023047208786,29.893159866333,38.7982025146484,0.870458662509918,-0.183246836066246,4.23140478134155 +InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,-0.124661579728127,0.0,0.16666667163372,0.0,15.4648294448853,0.0,15.1628198623657,0.0,0.0,3.19125032424927,,2.0,0.843711912631989,4.34520292282104,1081.09997558594,0.03891396895051,0.857136726379395,1.84358870983124,2.78801798820496,-0.430049121379852,2.4225537776947,46.6746520996094,9.27392292022705,1.64914071559906,-0.0663617625832558,35.5846214294434,55.6983947753906,1.16746771335602,0.26993465423584,5.48960304260254 +InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,-3.46944695195361e-18,0.0,0.0,0.0,10.2674617767334,0.0,9.1254653930664,0.0,0.0,1.15470051765442,0.0,0.0,0.532800793647766,5.8567099571228,192.059997558594,0.251976311206818,0.298728197813034,4.48108768463135,6.42127370834351,3.46944695195361e-18,1.95223665237427,58.2765197753906,3.3950617313385,0.998824298381805,-0.149364098906517,23.7104244232178,41.4208488464355,1.30930733680725,-0.0746820494532585,1.5625 +InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.110896676778793,0.0,0.25,8.24514579772949,14.6855134963989,0.0,6.71446418762207,0.0,1.0,1.5705144405365,,1.0,0.697896659374237,6.12692928314209,1610.06005859375,0.375352025032043,0.37355563044548,2.31317949295044,3.3968391418457,-0.308638036251068,3.05255317687988,39.1094207763672,7.92000007629395,1.60999727249146,0.294597148895264,31.7864189147949,49.5980377197266,0.988576531410217,-0.258606433868408,4.15879011154175 +InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.333767771720886,0.0,0.25,0.16666667163372,7.7986364364624,0.965489387512207,1.65096366405487,0.40824830532074,2.0,0.6910440325737,110.559997558594,0.0,0.589257001876831,1.00571620464325,347.070007324219,0.0,0.561537504196167,0.224165916442871,0.223265647888184,-0.271026283502579,0.200148522853851,17.7633590698242,8.31999969482422,0.0807488411664963,0.0140708051621914,15.5468530654907,18.6816806793213,0.150623053312302,-0.213020637631416,6.1875 +InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,0.0169616639614105,0.0,0.100000001490116,8.69190216064453,10.0132293701172,0.0,1.53261888027191,0.0,2.0,1.77670896053314,40.4599990844727,0.0,0.74764883518219,3.17798519134521,884.02001953125,0.0526229776442051,0.112190566956997,1.93594992160797,2.15356278419495,-0.0363869480788708,1.19927704334259,18.5489387512207,5.32544374465942,0.683928191661835,-0.0228597111999989,18.6641845703125,27.3283672332764,1.06573784351349,0.000379105564206839,3.0625 +InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.27184471487999,0.0,0.0,0.0,10.2603712081909,4.0612621307373,3.39504766464233,0.0,0.0,1.51341998577118,,0.0,0.969208717346191,1.75650143623352,879.059997558594,0.0365953594446182,0.357147037982941,0.606863439083099,0.84347414970398,-0.330898225307465,0.715730845928192,24.5126934051514,5.91499996185303,0.528456151485443,0.350153028964996,18.6135902404785,28.0692024230957,0.791864573955536,-0.387172669172287,5.03999996185303 +InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-0.149652361869812,0.0,0.0,12.9015808105469,18.6054344177246,0.0,7.59643507003784,0.534522473812103,0.0,2.51029205322266,59.3199996948242,1.0,0.9461207985878,5.32317113876343,1645.06005859375,0.958907663822174,0.536445260047913,2.83225297927856,3.18116474151611,-0.258158951997757,2.79886937141418,117.199577331543,9.87128162384033,1.34226477146149,-0.00556599581614137,43.1319961547852,98.1608352661133,2.54304909706116,0.081038810312748,5.79561042785645 +InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,0.0456072092056274,0.0,1.44224953651428,3.58146524429321,13.0916547775269,0.0,6.08364343643188,0.0,0.0,2.86796498298645,97.5400009155273,4.0,0.832275927066803,3.28121733665466,1129.10998535156,0.0436439104378223,0.491315126419067,1.29876804351807,1.8911052942276,-0.188489630818367,1.59360158443451,33.0439605712891,9.08734703063965,0.937587320804596,0.0322883389890194,28.9563312530518,45.7906455993652,0.641170024871826,-0.0117731476202607,5.25 +InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,0.384630620479584,1.0,0.25,4.28426074981689,12.8878450393677,0.0,4.24264049530029,0.666666686534882,0.0,1.71992516517639,,2.0,0.755034685134888,8.28730201721191,682.080017089844,0.149904772639275,0.626493692398071,4.90544033050537,4.91610479354858,-0.464217036962509,2.91153860092163,40.3637847900391,6.18549346923828,2.15002489089966,0.44041919708252,40.1371078491211,55.0812911987305,2.5055718421936,-0.508147478103638,3.02958583831787 +InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,-0.026567917317152,0.0,0.0,3.30192732810974,4.33396482467651,0.0,0.333333343267441,0.0,1.0,0.577350258827209,46.25,0.0,0.675069749355316,0.893088161945343,169.020004272461,0.0284601077437401,0.0707517489790916,0.197177410125732,0.155508920550346,-0.0212392676621675,0.308288514614105,9.13445663452148,2.51999998092651,0.0569202154874802,-0.00484593026340008,8.49827766418457,10.9965543746948,0.17076064646244,-0.00194008101243526,1.79999995231628 +InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,-0.339133769273758,0.0,0.200000002980232,2.9685697555542,10.6768608093262,0.0,4.42733764648438,0.63245552778244,0.0,1.17394018173218,,2.0,0.404796004295349,3.47922301292419,512.059997558594,0.294904977083206,0.512093722820282,1.37785613536835,2.3014349937439,-0.327829599380493,1.77165150642395,33.5239028930664,5.76000022888184,1.07084047794342,0.0792026743292809,25.1182308197021,39.7356758117676,0.646127700805664,0.179964393377304,2.87970614433289 +InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,-0.180739358067513,0.0,0.200000002980232,4.15956974029541,11.8807916641235,0.0,4.25141477584839,1.09204828739166,0.0,1.30111408233643,,2.0,0.668045341968536,3.13614439964294,1141.06005859375,0.0876165553927422,0.697533071041107,1.17084240913391,1.79791593551636,-0.454382598400116,1.29280471801758,23.8178520202637,7.31985712051392,0.69880086183548,-0.00527224410325289,24.0172805786133,33.7606239318848,0.567105054855347,0.303887844085693,3.62130188941956 +InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,-0.0152223883196712,0.0,0.142857149243355,6.93297576904297,12.2996616363525,0.0,4.83240985870361,0.0,2.0,1.79397916793823,52.8199996948242,0.0,0.891249120235443,4.62678146362305,1027.05004882812,0.198461979627609,0.254031389951706,2.42541885375977,2.76627659797668,-0.0880661234259605,1.86355423927307,36.3344345092773,6.18549346923828,0.898856818675995,-0.0435420349240303,24.9000301361084,38.8552474975586,1.19112622737885,-0.00631338218227029,3.36596059799194 +InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.00387056428007782,0.0,0.0,1.65096366405487,5.67926454544067,0.0,1.65096366405487,0.0,1.0,0.760079681873322,20.2299995422363,0.0,0.678546965122223,1.49049186706543,289.010009765625,0.0588708110153675,0.0577729977667332,0.69114488363266,0.549603521823883,-0.0197718162089586,0.430706411600113,9.77446937561035,2.72222232818604,0.136375516653061,-0.0144942896440625,9.33209228515625,12.6641836166382,0.363210737705231,0.00738464342430234,1.70414197444916 +InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0541238822042942,0.0,0.0,6.71303987503052,8.64336585998535,0.0,5.5365195274353,0.0,0.0,1.24401688575745,,0.0,0.991029262542725,2.660893201828,601.030029296875,0.114339932799339,0.107339143753052,0.835825800895691,1.06333565711975,-0.0393045656383038,1.37801265716553,17.079963684082,4.34911251068115,0.744451701641083,-0.0116993337869644,18.6647415161133,27.3294811248779,0.488216191530228,-0.0403198376297951,2.20415234565735 +InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,-0.0985023230314255,0.0,0.0,3.30192732810974,9.53707218170166,0.0,0.965489387512207,0.333333343267441,0.0,0.964203774929047,41.5699996948242,1.0,0.90640914440155,2.18402051925659,443.049987792969,0.0684433579444885,0.343046694993973,0.777153849601746,0.640596330165863,-0.201913923025131,0.794103801250458,59.5270042419434,5.77777767181396,0.357253581285477,-0.0171118266880512,21.5350666046143,31.9350109100342,0.547590792179108,0.130103036761284,3.96000003814697 +InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.194190248847008,0.0,0.0,0.0,7.57215070724487,0.0,2.38110160827637,0.825481832027435,0.0,1.18972265720367,44.7599983215332,1.0,0.773905038833618,1.58915197849274,544.039978027344,0.0546201802790165,0.582213878631592,0.464261829853058,0.732688903808594,-0.398548871278763,0.584344267845154,15.0978765487671,4.296875,0.368961304426193,0.249255999922752,14.3246440887451,20.9801425933838,0.414266437292099,-0.252439826726913,3.515625 +InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.000423653342295438,0.0,0.0,6.08364343643188,6.24264049530029,0.0,0.0,0.0,0.0,1.20710682868958,,0.0,0.50501811504364,2.91421365737915,520.010009765625,0.25,0.113983675837517,1.70710682868958,2.06066012382507,-0.0817670300602913,1.45710682868958,8.35998821258545,2.08264470100403,0.5,0.0183147843927145,8.66474056243896,11.3323707580566,1.70710682868958,0.00603675283491611,1.79999995231628 +InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,0.0,0.0,5.69027423858643,0.0,1.0,0.0,0.0,0.666666686534882,0.0,0.0,0.592591524124146,1.71428573131561,19.0400009155273,0.0,0.20918470621109,1.94381725788116,0.0,-0.0697282329201698,0.0,36.8510131835938,2.22222232818604,0.0,-0.104592353105545,12.8069496154785,29.2324562072754,0.857142865657806,0.0697282329201698,3.0 +InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,-0.0830821320414543,0.0,0.0,0.0,6.97463417053223,0.333333343267441,0.333333343267441,0.5,1.0,0.577350258827209,79.4800033569336,0.0,0.908526837825775,1.40790450572968,271.049987792969,0.0,0.279083609580994,0.444746911525726,0.195091232657433,-0.215917870402336,0.167138949036598,18.3966674804688,5.76000022888184,0.0954124182462692,0.0902719870209694,14.0557765960693,16.3291130065918,0.314686119556427,0.0347242802381516,5.53086423873901 +InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,-0.0585300773382187,0.0,0.0,4.35397911071777,12.814884185791,0.5,2.10257887840271,0.333333343267441,1.0,2.32824087142944,60.1699981689453,0.0,0.74714469909668,3.476322889328,1469.06005859375,0.0746473297476768,0.418490797281265,1.87243902683258,1.86849462985992,-0.232851639389992,1.34212267398834,30.3416557312012,6.84000015258789,0.743900299072266,-0.0349109284579754,25.1389274597168,37.5021171569824,1.84972977638245,0.091221734881401,4.4963264465332 +InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-0.148586750030518,0.0,0.0,12.9015808105469,16.9452991485596,0.0,7.59643507003784,0.534522473812103,0.0,2.51029205322266,59.3199996948242,1.0,0.748913764953613,5.04648208618164,1645.06005859375,0.635506510734558,0.558789670467377,2.40368151664734,2.63956999778748,-0.271676242351532,2.28256034851074,46.1089019775391,9.87128162384033,1.07736527919769,-0.000114276852400508,35.7301216125488,55.2136192321777,1.80074167251587,0.0854881331324577,5.79561042785645 +InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.258502542972565,,0.0,4.11402320861816,12.9795970916748,1.0,2.38110160827637,0.333333343267441,0.0,1.58864283561707,130.029998779297,1.0,0.766881823539734,8.13727188110352,814.090026855469,0.0595027692615986,0.504751443862915,4.74324178695679,4.57761096954346,-0.357576221227646,2.71691417694092,40.3092918395996,6.63520431518555,1.82020795345306,0.293909937143326,40.5249900817871,54.220458984375,2.45992827415466,-0.354140281677246,3.55555558204651 +InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,-0.00427625421434641,0.0,0.0,0.94494080543518,10.8562278747559,0.0,0.908560276031494,0.0,0.0,1.21886551380157,45.6100006103516,1.0,0.725658714771271,2.49090623855591,1114.03002929688,0.0,0.208113744854927,0.913992822170258,1.32603025436401,-0.177168428897858,1.3264023065567,21.2622108459473,7.3125,0.772484064102173,0.144861578941345,17.1702175140381,23.2254848480225,1.04010343551636,-0.0708579793572426,7.03999996185303 +InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,-0.121181078255177,0.0,0.0,1.02598559856415,15.1015119552612,0.25,15.1628198623657,0.5,0.0,3.12221479415894,,1.0,0.743846356868744,4.59855556488037,1286.09997558594,0.107379287481308,0.971291303634644,1.70890617370605,2.67664432525635,-0.551568448543549,2.37747883796692,41.9068870544434,9.0,1.67750775814056,-0.0241425950080156,34.9095115661621,56.8059005737305,1.09606504440308,0.236136689782143,5.09342575073242 +InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,-0.204676657915115,0.0,3.1143274307251,1.5,7.02318143844604,0.0,1.5,0.0,0.0,1.5,102.419998168945,6.0,0.491890698671341,1.51975381374359,114.089996337891,0.0322748608887196,0.178043529391289,0.535280406475067,0.532125055789948,0.0247188322246075,0.58013653755188,20.7267780303955,5.36507940292358,0.238571837544441,0.0253361593931913,18.8193511962891,26.3130702972412,0.335410207509995,-0.00217214855365455,3.5 +InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,-0.153742998838425,1.0,0.0,0.0,7.6492862701416,0.0,0.0,1.5,0.0,1.33502495288849,54.5699996948242,1.0,0.729863286018372,1.21125984191895,179.070007324219,0.0,0.62253075838089,0.504617691040039,0.386088639497757,-0.606948912143707,0.284269422292709,35.1737976074219,4.79289960861206,0.146458253264427,0.545852959156036,24.6407566070557,34.3316535949707,0.553819298744202,-0.253500878810883,4.44444465637207 +InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,-0.0489122979342937,0.0,0.0,18.7284889221191,19.0046310424805,2.94168281555176,2.6993362903595,0.0,0.0,5.04432916641235,,0.0,0.815323829650879,5.05960083007812,2174.10009765625,0.12972991168499,0.735583603382111,1.99808990955353,1.90088188648224,-0.513915777206421,2.0638587474823,45.4522171020508,12.69753074646,1.10510015487671,0.177283003926277,41.8478088378906,68.5800476074219,1.96494150161743,0.0135939018800855,10.0017232894897 +InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.0,0.0,0.0,5.36656332015991,0.0,0.0,0.0,0.0,0.444444447755814,,0.0,,38.8800010681152,24.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,26.601655960083,0.0833333358168602,0.0,0.0,39.9024810791016,0.0,12.960000038147,0.0,0.015625 +InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0198230687528849,0.0,0.0,2.38110160827637,4.12959432601929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.922166585922241,0.534522473812103,44.0200004577637,0.0,0.0772592276334763,0.0,0.0,-0.0332078598439693,0.0,20.4255065917969,4.0,0.0,0.0113530382514,7.90347480773926,6.90347480773926,0.0,-0.0365978591144085,4.0 +InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,0.215791299939156,0.0,0.607379555702209,13.1667699813843,39.455982208252,0.0,0.0,4.11645174026489,3.0,5.96148014068604,,1.0,,14.2921676635742,16417.150390625,0.504789769649506,2.11632251739502,6.3322696685791,9.326904296875,-1.07766318321228,7.5932936668396,75.2025527954102,21.9657135009766,4.62508964538574,-0.0454118326306343,78.3025741577148,121.437301635742,3.23596811294556,-0.134347945451736,11.4667711257935 +InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,-0.214661285281181,0.0,3.1143274307251,0.5,7.94583129882812,0.0,3.53277564048767,0.0,0.0,1.63128232955933,102.419998168945,6.0,0.494092851877213,1.94183719158173,201.089996337891,0.0487841814756393,0.17491489648819,0.878476858139038,0.983613908290863,0.0169459618628025,0.676073610782623,21.7267780303955,5.55765581130981,0.311330437660217,0.0294029656797647,19.8193511962891,28.3130702972412,0.440438449382782,0.0129863806068897,3.25 +InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,0.0492611974477768,0.0,0.25,4.64519691467285,15.078501701355,0.0,6.38240623474121,0.400000005960464,0.0,1.24198162555695,81.0299987792969,2.0,0.767316102981567,4.98520183563232,2139.05004882812,0.0843168050050735,0.404798656702042,1.66449368000031,2.72431468963623,-0.0324551537632942,2.33313965797424,30.8111476898193,10.7142858505249,1.68657195568085,-0.121960677206516,27.0554981231689,35.5004615783691,1.03424668312073,-0.177381709218025,6.57439422607422 +InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,-0.031683687120676,0.0,0.0,7.21301317214966,15.439923286438,0.0,1.57367265224457,0.40824830532074,0.0,2.48138046264648,35.5299987792969,1.0,0.747480154037476,3.64492082595825,2563.03002929688,0.0,0.437928080558777,1.66695773601532,1.53779053688049,-0.264170497655869,1.06205248832703,24.3234062194824,11.5226335525513,0.934358060359955,0.0441020168364048,22.6604595184326,30.0991134643555,1.58550930023193,0.0228212457150221,13.1944446563721 +InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,-0.00862500723451376,0.0,0.0,3.30192732810974,8.29875659942627,0.0,0.965489387512207,0.0,0.0,1.0618349313736,32.3400001525879,1.0,0.731638610363007,1.75364923477173,420.040008544922,0.0453859269618988,0.261200189590454,0.673308968544006,0.459647655487061,-0.227284252643585,0.660433828830719,22.2071990966797,5.02422142028809,0.272253513336182,0.191924899816513,16.1147556304932,22.7027645111084,0.541565895080566,-0.0961920469999313,3.70370364189148 +InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.617235898971558,0.0,10.0200004577637,0.0,0.104592353105545,0.0,0.0,-0.0697282329201698,0.0,18.4255065917969,2.0,0.0,0.0174320582300425,5.90347480773926,8.71275329589844,0.0,0.0,0.0 +InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,-0.0866011530160904,1.0,0.0,0.908560276031494,13.0717735290527,0.0,5.08567523956299,1.5,0.0,1.93663287162781,54.5699996948242,1.0,0.777140259742737,3.59411907196045,442.089996337891,0.0812850072979927,0.666208922863007,1.72501111030579,1.88407516479492,-0.596909403800964,1.43395364284515,58.5993041992188,7.13580226898193,0.720889091491699,0.544003784656525,37.5442314147949,50.7096786499023,0.804750144481659,-0.2851822078228,4.23140478134155 +InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.00106863863766193,0.0,0.0,2.38110160827637,5.67926454544067,0.0,2.38110160827637,0.0,1.0,0.663854598999023,20.2299995422363,0.0,0.675917029380798,1.43949389457703,289.010009765625,0.0588708110153675,0.0539319403469563,0.616456806659698,0.658118009567261,-0.0224312208592892,0.366929084062576,9.77446937561035,2.72222232818604,0.165854141116142,0.00621890975162387,9.33209228515625,12.6641836166382,0.344576835632324,-0.0118222991004586,1.4693877696991 +InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,-0.052063200622797,0.0,0.0,0.333333343267441,14.7491464614868,0.0,6.86643552780151,0.577350258827209,0.0,3.06455016136169,,1.0,0.81967282295227,3.63718104362488,1387.06994628906,0.13613785803318,0.537991583347321,2.1981954574585,2.45004916191101,-0.350719213485718,1.6330189704895,40.4688911437988,6.85714292526245,0.932654917240143,0.10136341303587,29.422477722168,47.8993873596191,2.20462489128113,0.00276576145552099,4.30839014053345 +InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,-0.412363022565842,0.0,0.0,0.721124768257141,14.1694602966309,0.0,8.22002506256104,0.0,0.0,4.2318811416626,,1.0,0.955593645572662,4.86111354827881,575.140014648438,0.226470544934273,0.949873328208923,2.51486754417419,3.62379121780396,-0.364611893892288,2.21415400505066,58.7799453735352,7.78799343109131,1.25060284137726,-0.0919504836201668,41.481071472168,77.2592468261719,1.31652355194092,0.177783161401749,4.54321002960205 +InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,-0.213429600000381,0.0,0.25,3.48490142822266,15.8044118881226,0.5,8.71950435638428,0.428972601890564,2.0,4.52864742279053,83.6399993896484,0.0,0.458728224039078,3.57955932617188,772.150024414062,0.0780694037675858,1.34256958961487,1.27839088439941,1.45984244346619,-0.888852179050446,1.30607664585114,55.5469589233398,11.6201581954956,0.602151036262512,0.337180703878403,42.2633094787598,73.8060455322266,0.88196462392807,-0.0583386234939098,8.62809944152832 +InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,-0.0056712687946856,0.0,0.0,25.3299427032471,15.9684085845947,0.264566838741302,0.0500000007450581,0.0,0.0,0.81649661064148,135.830001831055,0.0,0.81237256526947,4.19156122207642,3625.07006835938,0.0,0.274783402681351,0.102062076330185,0.0721687823534012,-0.218885973095894,1.77255725860596,27.5199165344238,20.3136005401611,1.13911056518555,0.112157717347145,25.6618518829346,27.8246688842773,0.144337564706802,-0.0243804603815079,24.0 +InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,-0.00512320687994361,0.0,0.0,5.84190702438354,4.92996120452881,0.0,0.0,0.0,1.0,0.288675129413605,,0.0,0.418953388929367,1.35281479358673,305.019989013672,0.0,0.149716675281525,0.100000001490116,0.106066018342972,-0.0923533365130424,0.538210809230804,9.13445663452148,3.11111116409302,0.341227769851685,0.0312913693487644,8.66446208953857,10.2179288864136,0.0707106813788414,-0.00867316219955683,2.22222232818604 +InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.127777829766273,1.0,0.0,0.0,12.2173748016357,0.0,3.30192732810974,0.0,0.0,1.80055010318756,,0.0,0.737086653709412,4.85276556015015,289.089996337891,0.0614824593067169,0.587785661220551,2.60245728492737,2.49464178085327,-0.471382975578308,1.51746463775635,53.5998229980469,5.55765581130981,0.818833470344543,0.367950886487961,36.3745613098145,51.1480140686035,1.41261446475983,-0.305433213710785,3.49519896507263 +InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,0.101094111800194,0.0,0.595275402069092,0.333333343267441,13.8193988800049,0.200000002980232,7.00029993057251,0.0,0.0,3.34349370002747,,3.0,0.769944190979004,3.87579941749573,790.119995117188,0.159043774008751,0.699753224849701,1.84699952602386,2.5528392791748,-0.46362242102623,1.79836523532867,51.3207092285156,7.08692455291748,1.00670182704926,0.349033504724503,39.8184700012207,55.7024345397949,1.37206614017487,-0.345245897769928,4.34567880630493 +InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,-0.192828223109245,0.0,1.62865054607391,1.0,7.78142642974854,0.0,1.0,0.0,0.0,2.43428707122803,,4.0,0.489183604717255,4.37070941925049,352.059997558594,0.341446727514267,0.324301987886429,2.93629193305969,3.81399273872375,-0.0540415570139885,2.05656957626343,27.3533821105957,2.75,0.98984706401825,0.0306772291660309,28.9047393798828,34.2243843078613,1.28307926654816,-0.144587486982346,1.70132327079773 +InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,0.0127077400684357,0.0,0.0,3.53277564048767,8.82332038879395,0.0,1.98270320892334,0.5,1.0,1.18972265720367,41.8199996948242,0.0,0.916679680347443,1.60915231704712,494.040008544922,0.043919637799263,0.300720065832138,0.483002573251724,0.584433495998383,-0.249794781208038,0.538180232048035,23.6216793060303,5.77777767181396,0.276656687259674,0.169149279594421,17.2803840637207,24.7814311981201,0.540044903755188,-0.0679980739951134,4.88888883590698 +InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.014423456043005,0.0,0.0,6.21063280105591,11.1448211669922,0.0,0.793700516223907,0.0,0.0,0.89516818523407,45.6100006103516,1.0,0.512072622776031,3.53200483322144,784.039978027344,0.0511388927698135,0.237367153167725,1.14199006557465,1.40148568153381,-0.187085449695587,1.39078009128571,30.9749641418457,7.34999990463257,0.839963138103485,0.143806740641594,22.121955871582,31.1289596557617,0.530440151691437,-0.082731194794178,4.81663513183594 +InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,-0.578171849250793,0.0,0.512992799282074,5.29627513885498,11.3802108764648,0.0,4.32963848114014,2.3292121887207,0.0,1.03224515914917,78.9000015258789,3.0,0.85690426826477,2.26876330375671,916.059997558594,0.0277777779847383,0.850766003131866,0.571114242076874,0.732654929161072,-0.526425659656525,0.817119419574738,24.6468143463135,9.84959983825684,0.387391597032547,0.116195566952229,22.9888286590576,30.31223487854,0.286596477031708,0.202155575156212,6.11999988555908 +InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.226417884230614,0.0,3.1143274307251,1.5,7.25409173965454,0.0,0.0,0.0,0.0,1.5,,6.0,0.468774735927582,1.6722936630249,231.119995117188,0.0424264073371887,0.263083457946777,0.654698491096497,0.652071237564087,-0.214691951870918,0.667389750480652,21.8067417144775,5.36507940292358,0.266233772039413,0.38452285528183,20.3978710174561,28.7212791442871,0.400000005960464,-0.391737699508667,3.5 +InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,-0.0218615140765905,0.0,0.0,4.68483638763428,8.60305976867676,1.14471423625946,3.30192732810974,0.0,0.0,0.666666686534882,,0.0,0.688822329044342,3.66204619407654,659.039978027344,0.215128555893898,0.195644080638885,0.851616382598877,1.36096084117889,-0.12717941403389,1.62337851524353,21.2077178955078,3.86776852607727,1.03595471382141,-0.0122238481417298,20.3366813659668,27.4727191925049,0.34552201628685,0.0627132728695869,1.75999999046326 +InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,-0.0335905402898788,0.0,0.16666667163372,0.0,9.33009624481201,0.333333343267441,1.31037068367004,0.70710676908493,1.0,0.981125235557556,99.7900009155273,1.0,0.722450256347656,1.8198299407959,494.070007324219,0.0,0.500825941562653,0.739745199680328,0.80246776342392,-0.35731640458107,0.480935782194138,23.5311241149902,7.3125,0.123080663383007,0.0755857601761818,18.8864231109619,23.3808555603027,0.447005808353424,0.117517948150635,5.48096895217896 +InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,0.212169349193573,0.0,0.090909093618393,3.96540641784668,13.4924612045288,1.67667174339294,4.32350397109985,0.852802872657776,2.0,1.48803389072418,185.960006713867,0.0,0.573003888130188,2.47907018661499,834.099975585938,0.0248451996594667,0.74254035949707,0.662158608436584,0.850423991680145,-0.68756365776062,0.95037716627121,38.7933349609375,10.7142858505249,0.393195003271103,0.554872155189514,28.6616039276123,41.601375579834,0.479077249765396,-0.386142015457153,7.90842866897583 +InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,0.0,0.0,1.11535501480103,0.0,0.0,0.0,0.0,0.0,17.0699996948242,1.0,0.6674565076828,0.0,7.01000022888184,0.0,0.156959161162376,0.0,0.0,-0.0784795805811882,0.0,2.77446913719177,0.0,0.0,0.0,1.33209192752838,0.0,0.0,0.0,0.0 +InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.121190220117569,1.0,0.0,0.75,13.4536924362183,0.0,0.0,0.0,0.0,2.48743677139282,110.959999084473,0.0,0.710717618465424,8.61229228973389,1015.05999755859,0.0,0.323013633489609,4.59107398986816,7.70150947570801,-0.255111306905746,5.30291700363159,40.5826110839844,6.55401659011841,5.70128536224365,0.203384175896645,36.3139381408691,52.6656303405762,4.52800750732422,-0.193389430642128,7.875 +InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,0.0452958308160305,0.0,2.07621812820435,13.2283449172974,15.1030654907227,0.0,4.64039134979248,1.43587291240692,0.0,1.56771421432495,94.5800018310547,5.0,0.672070503234863,3.82730865478516,1850.07995605469,0.0418704636394978,0.386456578969955,0.750617384910583,0.984640419483185,-0.135092437267303,1.68630254268646,31.3667907714844,13.2231407165527,1.02587997913361,-0.0165358185768127,29.5425109863281,38.6448822021484,0.420629739761353,-0.00755815440788865,8.71005916595459 +InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,-0.260594606399536,0.0,6.59288120269775,1.0,19.0305862426758,0.0,33.2407188415527,0.0,6.0,4.28878307342529,201.850006103516,3.0,0.798093438148499,7.38569402694702,2359.1201171875,0.275249153375626,0.962012469768524,4.47846221923828,7.35136604309082,-0.161313682794571,4.43105220794678,49.4029502868652,8.79084300994873,2.89141702651978,-0.00809720903635025,42.6053047180176,73.2652435302734,2.07464027404785,-0.364670753479004,3.51734066009521
\ No newline at end of file |